4-[(2-methoxy-5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione

C29H39N5O4 — CID 155915799

IUPAC4-[(2-methoxy-5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
SMILESCOc1nc2c(cc1CN1CCCNC(=O)CCC(c3ccccc3)CCNC(=O)C1)C(=O)N(C(C)C)C2
InChIInChI=1S/C29H39N5O4/c1-20(2)34-18-25-24(29(34)37)16-23(28(32-25)38-3)17-33-15-7-13-30-26(35)11-10-22(12-14-31-27(36)19-33)21-8-5-4-6-9-21/h4-6,8-9,16,20,22H,7,10-15,17-19H2,1-3H3,(H,30,35)(H,31,36)
InChIKeyCOACWOCECOWMAT-UHFFFAOYSA-N
MW521.66 g/mol
LogP2.85
Rot. Bonds5

About 4-[(2-methoxy-5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione

4-[(2-methoxy-5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione (PubChem CID 155915799) has the molecular formula C29H39N5O4 and a molecular weight of 521.66 g/mol. Its IUPAC name is 4-[(2-methoxy-5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione.

Molecular Properties

Compound Name4-[(2-methoxy-5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
PubChem CID155915799
Molecular FormulaC29H39N5O4
Molecular Weight521.66 g/mol
Exact Mass521.30
IUPAC Name4-[(2-methoxy-5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione
SMILESCOc1nc2c(cc1CN1CCCNC(=O)CCC(c3ccccc3)CCNC(=O)C1)C(=O)N(C(C)C)C2
InChIInChI=1S/C29H39N5O4/c1-20(2)34-18-25-24(29(34)37)16-23(28(32-25)38-3)17-33-15-7-13-30-26(35)11-10-22(12-14-31-27(36)19-33)21-8-5-4-6-9-21/h4-6,8-9,16,20,22H,7,10-15,17-19H2,1-3H3,(H,30,35)(H,31,36)
InChIKeyCOACWOCECOWMAT-UHFFFAOYSA-N
XLogP2.85
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(2-methoxy-5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
The IUPAC name of 4-[(2-methoxy-5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione (CID 155915799) is 4-[(2-methoxy-5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione.
What is the SMILES notation for 4-[(2-methoxy-5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
The canonical SMILES for 4-[(2-methoxy-5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione is COc1nc2c(cc1CN1CCCNC(=O)CCC(c3ccccc3)CCNC(=O)C1)C(=O)N(C(C)C)C2.
What is the InChIKey of 4-[(2-methoxy-5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
The InChIKey is COACWOCECOWMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O4/c1-20(2)34-18-25-24(29(34)37)16-23(28(32-25)38-3)17-33-15-7-13-30-26(35)11-10-22(12-14-31-27(36)19-33)21-8-5-4-6-9-21/h4-6,8-9,16,20,22H,7,10-15,17-19H2,1-3H3,(H,30,35)(H,31,36).
What are the key properties of 4-[(2-methoxy-5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione?
4-[(2-methoxy-5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione has a molecular weight of 521.66 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-5-oxo-6-propan-2-yl-7H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-12-phenyl-1,4,8-triazacyclotetradecane-2,9-dione is sourced from PubChem (CID 155915799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).