2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline;N-[2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide;(4-methylphenyl) carbonochloridate;1-(oxan-4-yl)piperidine

C82H100ClN13O9 — CID 159897447

IUPAC2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline;N-[2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide;(4-methylphenyl) carbonochloridate;1-(oxan-4-yl)piperidine
SMILESC1CCN(C2CCOCC2)CC1.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(N)c(C(C)(C)C)c3)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(NC(=O)N4CCN(C5CCOCC5)CC4)c(C(C)(C)C)c3)c12.Cc1ccc(OC(=O)Cl)cc1
InChIInChI=1S/C37H45N7O4.C27H29N5O2.C10H19NO.C8H7ClO2/c1-21-32(22(2)48-42-21)27-19-30-26(20-31(27)46-7)33-34(38-23(3)39-35(33)40-30)24-8-9-29(28(18-24)37(4,5)6)41-36(45)44-14-12-43(13-15-44)25-10-16-47-17-11-25;1-13-23(14(2)34-32-13)18-11-21-17(12-22(18)33-7)24-25(29-15(3)30-26(24)31-21)16-8-9-20(28)19(10-16)27(4,5)6;1-2-6-11(7-3-1)10-4-8-12-9-5-10;1-6-2-4-7(5-3-6)11-8(9)10/h8-9,18-20,25H,10-17H2,1-7H3,(H,41,45)(H,38,39,40);8-12H,28H2,1-7H3,(H,29,30,31);10H,1-9H2;2-5H,1H3
InChIKeyNVNGLZHDBUCGRQ-UHFFFAOYSA-N
MW1447.24 g/mol
LogP17.62
Rot. Bonds10

About 2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline;N-[2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide;(4-methylphenyl) carbonochloridate;1-(oxan-4-yl)piperidine

2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline;N-[2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide;(4-methylphenyl) carbonochloridate;1-(oxan-4-yl)piperidine (PubChem CID 159897447) has the molecular formula C82H100ClN13O9 and a molecular weight of 1447.24 g/mol. Its IUPAC name is 2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline;N-[2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide;(4-methylphenyl) carbonochloridate;1-(oxan-4-yl)piperidine.

Molecular Properties

Compound Name2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline;N-[2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide;(4-methylphenyl) carbonochloridate;1-(oxan-4-yl)piperidine
PubChem CID159897447
Molecular FormulaC82H100ClN13O9
Molecular Weight1447.24 g/mol
Exact Mass1445.75
IUPAC Name2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline;N-[2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide;(4-methylphenyl) carbonochloridate;1-(oxan-4-yl)piperidine
SMILESC1CCN(C2CCOCC2)CC1.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(N)c(C(C)(C)C)c3)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(NC(=O)N4CCN(C5CCOCC5)CC4)c(C(C)(C)C)c3)c12.Cc1ccc(OC(=O)Cl)cc1
InChIInChI=1S/C37H45N7O4.C27H29N5O2.C10H19NO.C8H7ClO2/c1-21-32(22(2)48-42-21)27-19-30-26(20-31(27)46-7)33-34(38-23(3)39-35(33)40-30)24-8-9-29(28(18-24)37(4,5)6)41-36(45)44-14-12-43(13-15-44)25-10-16-47-17-11-25;1-13-23(14(2)34-32-13)18-11-21-17(12-22(18)33-7)24-25(29-15(3)30-26(24)31-21)16-8-9-20(28)19(10-16)27(4,5)6;1-2-6-11(7-3-1)10-4-8-12-9-5-10;1-6-2-4-7(5-3-6)11-8(9)10/h8-9,18-20,25H,10-17H2,1-7H3,(H,41,45)(H,38,39,40);8-12H,28H2,1-7H3,(H,29,30,31);10H,1-9H2;2-5H,1H3
InChIKeyNVNGLZHDBUCGRQ-UHFFFAOYSA-N
XLogP17.62
TPSA263.26 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001447.24
LogP ≤ 517.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline;N-[2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide;(4-methylphenyl) carbonochloridate;1-(oxan-4-yl)piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline;N-[2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide;(4-methylphenyl) carbonochloridate;1-(oxan-4-yl)piperidine?
The IUPAC name of 2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline;N-[2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide;(4-methylphenyl) carbonochloridate;1-(oxan-4-yl)piperidine (CID 159897447) is 2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline;N-[2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide;(4-methylphenyl) carbonochloridate;1-(oxan-4-yl)piperidine.
What is the SMILES notation for 2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline;N-[2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide;(4-methylphenyl) carbonochloridate;1-(oxan-4-yl)piperidine?
The canonical SMILES for 2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline;N-[2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide;(4-methylphenyl) carbonochloridate;1-(oxan-4-yl)piperidine is C1CCN(C2CCOCC2)CC1.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(N)c(C(C)(C)C)c3)c12.COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(NC(=O)N4CCN(C5CCOCC5)CC4)c(C(C)(C)C)c3)c12.Cc1ccc(OC(=O)Cl)cc1.
What is the InChIKey of 2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline;N-[2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide;(4-methylphenyl) carbonochloridate;1-(oxan-4-yl)piperidine?
The InChIKey is NVNGLZHDBUCGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45N7O4.C27H29N5O2.C10H19NO.C8H7ClO2/c1-21-32(22(2)48-42-21)27-19-30-26(20-31(27)46-7)33-34(38-23(3)39-35(33)40-30)24-8-9-29(28(18-24)37(4,5)6)41-36(45)44-14-12-43(13-15-44)25-10-16-47-17-11-25;1-13-23(14(2)34-32-13)18-11-21-17(12-22(18)33-7)24-25(29-15(3)30-26(24)31-21)16-8-9-20(28)19(10-16)27(4,5)6;1-2-6-11(7-3-1)10-4-8-12-9-5-10;1-6-2-4-7(5-3-6)11-8(9)10/h8-9,18-20,25H,10-17H2,1-7H3,(H,41,45)(H,38,39,40);8-12H,28H2,1-7H3,(H,29,30,31);10H,1-9H2;2-5H,1H3.
What are the key properties of 2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline;N-[2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide;(4-methylphenyl) carbonochloridate;1-(oxan-4-yl)piperidine?
2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline;N-[2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide;(4-methylphenyl) carbonochloridate;1-(oxan-4-yl)piperidine has a molecular weight of 1447.24 g/mol, XLogP of 17.62, 10 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline;N-[2-tert-butyl-4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide;(4-methylphenyl) carbonochloridate;1-(oxan-4-yl)piperidine is sourced from PubChem (CID 159897447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).