4-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide

C29H29N5O4 — CID 67987855

IUPAC4-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide
SMILESCOc1cncc(-c2ccc(NC(=O)C3(c4ccc(-c5cnc(N)c(CO)c5)cc4)CCOCC3)nc2)c1
InChIInChI=1S/C29H29N5O4/c1-37-25-13-22(14-31-17-25)20-4-7-26(32-15-20)34-28(36)29(8-10-38-11-9-29)24-5-2-19(3-6-24)21-12-23(18-35)27(30)33-16-21/h2-7,12-17,35H,8-11,18H2,1H3,(H2,30,33)(H,32,34,36)
InChIKeyUVPCNDBTXOLOQG-UHFFFAOYSA-N
MW511.58 g/mol
LogP3.98
Rot. Bonds7

About 4-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide

4-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide (PubChem CID 67987855) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is 4-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide
PubChem CID67987855
Molecular FormulaC29H29N5O4
Molecular Weight511.58 g/mol
Exact Mass511.22
IUPAC Name4-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide
SMILESCOc1cncc(-c2ccc(NC(=O)C3(c4ccc(-c5cnc(N)c(CO)c5)cc4)CCOCC3)nc2)c1
InChIInChI=1S/C29H29N5O4/c1-37-25-13-22(14-31-17-25)20-4-7-26(32-15-20)34-28(36)29(8-10-38-11-9-29)24-5-2-19(3-6-24)21-12-23(18-35)27(30)33-16-21/h2-7,12-17,35H,8-11,18H2,1H3,(H2,30,33)(H,32,34,36)
InChIKeyUVPCNDBTXOLOQG-UHFFFAOYSA-N
XLogP3.98
TPSA132.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.58
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide?
The IUPAC name of 4-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide (CID 67987855) is 4-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide.
What is the SMILES notation for 4-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide?
The canonical SMILES for 4-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide is COc1cncc(-c2ccc(NC(=O)C3(c4ccc(-c5cnc(N)c(CO)c5)cc4)CCOCC3)nc2)c1.
What is the InChIKey of 4-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide?
The InChIKey is UVPCNDBTXOLOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-37-25-13-22(14-31-17-25)20-4-7-26(32-15-20)34-28(36)29(8-10-38-11-9-29)24-5-2-19(3-6-24)21-12-23(18-35)27(30)33-16-21/h2-7,12-17,35H,8-11,18H2,1H3,(H2,30,33)(H,32,34,36).
What are the key properties of 4-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide?
4-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide has a molecular weight of 511.58 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-amino-5-(hydroxymethyl)-3-pyridinyl]phenyl]-N-[5-(5-methoxy-3-pyridinyl)-2-pyridinyl]oxane-4-carboxamide is sourced from PubChem (CID 67987855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).