7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-2,9-dihydro-1H-pyrimido[4,5-b]indole-2-carboxamide

C34H36FN7O3 — CID 137245626

IUPAC7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-2,9-dihydro-1H-pyrimido[4,5-b]indole-2-carboxamide
SMILESCOc1cc2c3c([nH]c2cc1-c1c(C)noc1C)NC(C(=O)NC1CCN(C(C)C)CC1)N=C3c1ccnc2ccc(F)cc12
InChIInChI=1S/C34H36FN7O3/c1-17(2)42-12-9-21(10-13-42)37-34(43)33-39-31(22-8-11-36-26-7-6-20(35)14-23(22)26)30-24-16-28(44-5)25(15-27(24)38-32(30)40-33)29-18(3)41-45-19(29)4/h6-8,11,14-17,21,33,38,40H,9-10,12-13H2,1-5H3,(H,37,43)
InChIKeyRKSVKUITLJAYCK-UHFFFAOYSA-N
MW609.71 g/mol
LogP5.71
Rot. Bonds6

About 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-2,9-dihydro-1H-pyrimido[4,5-b]indole-2-carboxamide

7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-2,9-dihydro-1H-pyrimido[4,5-b]indole-2-carboxamide (PubChem CID 137245626) has the molecular formula C34H36FN7O3 and a molecular weight of 609.71 g/mol. Its IUPAC name is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-2,9-dihydro-1H-pyrimido[4,5-b]indole-2-carboxamide.

Molecular Properties

Compound Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-2,9-dihydro-1H-pyrimido[4,5-b]indole-2-carboxamide
PubChem CID137245626
Molecular FormulaC34H36FN7O3
Molecular Weight609.71 g/mol
Exact Mass609.29
IUPAC Name7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-2,9-dihydro-1H-pyrimido[4,5-b]indole-2-carboxamide
SMILESCOc1cc2c3c([nH]c2cc1-c1c(C)noc1C)NC(C(=O)NC1CCN(C(C)C)CC1)N=C3c1ccnc2ccc(F)cc12
InChIInChI=1S/C34H36FN7O3/c1-17(2)42-12-9-21(10-13-42)37-34(43)33-39-31(22-8-11-36-26-7-6-20(35)14-23(22)26)30-24-16-28(44-5)25(15-27(24)38-32(30)40-33)29-18(3)41-45-19(29)4/h6-8,11,14-17,21,33,38,40H,9-10,12-13H2,1-5H3,(H,37,43)
InChIKeyRKSVKUITLJAYCK-UHFFFAOYSA-N
XLogP5.71
TPSA120.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.71
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-2,9-dihydro-1H-pyrimido[4,5-b]indole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-2,9-dihydro-1H-pyrimido[4,5-b]indole-2-carboxamide?
The IUPAC name of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-2,9-dihydro-1H-pyrimido[4,5-b]indole-2-carboxamide (CID 137245626) is 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-2,9-dihydro-1H-pyrimido[4,5-b]indole-2-carboxamide.
What is the SMILES notation for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-2,9-dihydro-1H-pyrimido[4,5-b]indole-2-carboxamide?
The canonical SMILES for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-2,9-dihydro-1H-pyrimido[4,5-b]indole-2-carboxamide is COc1cc2c3c([nH]c2cc1-c1c(C)noc1C)NC(C(=O)NC1CCN(C(C)C)CC1)N=C3c1ccnc2ccc(F)cc12.
What is the InChIKey of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-2,9-dihydro-1H-pyrimido[4,5-b]indole-2-carboxamide?
The InChIKey is RKSVKUITLJAYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN7O3/c1-17(2)42-12-9-21(10-13-42)37-34(43)33-39-31(22-8-11-36-26-7-6-20(35)14-23(22)26)30-24-16-28(44-5)25(15-27(24)38-32(30)40-33)29-18(3)41-45-19(29)4/h6-8,11,14-17,21,33,38,40H,9-10,12-13H2,1-5H3,(H,37,43).
What are the key properties of 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-2,9-dihydro-1H-pyrimido[4,5-b]indole-2-carboxamide?
7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-2,9-dihydro-1H-pyrimido[4,5-b]indole-2-carboxamide has a molecular weight of 609.71 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(6-fluoroquinolin-4-yl)-6-methoxy-N-(1-propan-2-ylpiperidin-4-yl)-2,9-dihydro-1H-pyrimido[4,5-b]indole-2-carboxamide is sourced from PubChem (CID 137245626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).