N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-2-(piperidin-4-ylamino)acetamide

C34H35N7O3 — CID 90387651

IUPACN-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-2-(piperidin-4-ylamino)acetamide
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(NC(=O)CNC4CCNCC4)c4ccccc34)c12
InChIInChI=1S/C34H35N7O3/c1-18-31(19(2)44-41-18)26-15-28-25(16-29(26)43-4)32-33(37-20(3)38-34(32)40-28)24-9-10-27(23-8-6-5-7-22(23)24)39-30(42)17-36-21-11-13-35-14-12-21/h5-10,15-16,21,35-36H,11-14,17H2,1-4H3,(H,39,42)(H,37,38,40)
InChIKeySCJHZNLAMCPWJD-UHFFFAOYSA-N
MW589.70 g/mol
LogP5.80
Rot. Bonds7

About N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-2-(piperidin-4-ylamino)acetamide

N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-2-(piperidin-4-ylamino)acetamide (PubChem CID 90387651) has the molecular formula C34H35N7O3 and a molecular weight of 589.70 g/mol. Its IUPAC name is N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-2-(piperidin-4-ylamino)acetamide.

Molecular Properties

Compound NameN-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-2-(piperidin-4-ylamino)acetamide
PubChem CID90387651
Molecular FormulaC34H35N7O3
Molecular Weight589.70 g/mol
Exact Mass589.28
IUPAC NameN-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-2-(piperidin-4-ylamino)acetamide
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(NC(=O)CNC4CCNCC4)c4ccccc34)c12
InChIInChI=1S/C34H35N7O3/c1-18-31(19(2)44-41-18)26-15-28-25(16-29(26)43-4)32-33(37-20(3)38-34(32)40-28)24-9-10-27(23-8-6-5-7-22(23)24)39-30(42)17-36-21-11-13-35-14-12-21/h5-10,15-16,21,35-36H,11-14,17H2,1-4H3,(H,39,42)(H,37,38,40)
InChIKeySCJHZNLAMCPWJD-UHFFFAOYSA-N
XLogP5.80
TPSA129.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-2-(piperidin-4-ylamino)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-2-(piperidin-4-ylamino)acetamide?
The IUPAC name of N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-2-(piperidin-4-ylamino)acetamide (CID 90387651) is N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-2-(piperidin-4-ylamino)acetamide.
What is the SMILES notation for N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-2-(piperidin-4-ylamino)acetamide?
The canonical SMILES for N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-2-(piperidin-4-ylamino)acetamide is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccc(NC(=O)CNC4CCNCC4)c4ccccc34)c12.
What is the InChIKey of N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-2-(piperidin-4-ylamino)acetamide?
The InChIKey is SCJHZNLAMCPWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N7O3/c1-18-31(19(2)44-41-18)26-15-28-25(16-29(26)43-4)32-33(37-20(3)38-34(32)40-28)24-9-10-27(23-8-6-5-7-22(23)24)39-30(42)17-36-21-11-13-35-14-12-21/h5-10,15-16,21,35-36H,11-14,17H2,1-4H3,(H,39,42)(H,37,38,40).
What are the key properties of N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-2-(piperidin-4-ylamino)acetamide?
N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-2-(piperidin-4-ylamino)acetamide has a molecular weight of 589.70 g/mol, XLogP of 5.80, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]naphthalen-1-yl]-2-(piperidin-4-ylamino)acetamide is sourced from PubChem (CID 90387651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).