4-[[3-[[4-[(2R)-butan-2-yl]phenyl]methyl]imidazol-4-yl]methylamino]-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromene-8-carboxamide

C31H35N5O2 — CID 142042336

About 4-[[3-[[4-[(2R)-butan-2-yl]phenyl]methyl]imidazol-4-yl]methylamino]-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromene-8-carboxamide

4-[[3-[[4-[(2R)-butan-2-yl]phenyl]methyl]imidazol-4-yl]methylamino]-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 142042336) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 4-[[3-[[4-[(2R)-butan-2-yl]phenyl]methyl]imidazol-4-yl]methylamino]-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromene-8-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-[[4-[(2R)-butan-2-yl]phenyl]methyl]imidazol-4-yl]methylamino]-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromene-8-carboxamide
• PubChem CID: 142042336
• Molecular Formula: C31H35N5O2
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.28
• IUPAC Name: 4-[[3-[[4-[(2R)-butan-2-yl]phenyl]methyl]imidazol-4-yl]methylamino]-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromene-8-carboxamide
• SMILES: CC[C@@H](C)c1ccc(Cn2cncc2CNC2CCOc3c(C(=O)NCc4ccncc4)cccc32)cc1
• InChI: InChI=1S/C31H35N5O2/c1-3-22(2)25-9-7-24(8-10-25)20-36-21-33-18-26(36)19-34-29-13-16-38-30-27(29)5-4-6-28(30)31(37)35-17-23-11-14-32-15-12-23/h4-12,14-15,18,21-22,29,34H,3,13,16-17,19-20H2,1-2H3,(H,35,37)/t22-,29?/m1/s1
• InChIKey: RUWLELKFDCRVQV-DMDVIOLWSA-N
• XLogP: 5.38
• TPSA: 81.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[4-[(2R)-butan-2-yl]phenyl]methyl]imidazol-4-yl]methylamino]-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromene-8-carboxamide?

The IUPAC name of 4-[[3-[[4-[(2R)-butan-2-yl]phenyl]methyl]imidazol-4-yl]methylamino]-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromene-8-carboxamide (CID 142042336) is 4-[[3-[[4-[(2R)-butan-2-yl]phenyl]methyl]imidazol-4-yl]methylamino]-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromene-8-carboxamide.

What is the SMILES notation for 4-[[3-[[4-[(2R)-butan-2-yl]phenyl]methyl]imidazol-4-yl]methylamino]-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromene-8-carboxamide?

The canonical SMILES for 4-[[3-[[4-[(2R)-butan-2-yl]phenyl]methyl]imidazol-4-yl]methylamino]-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromene-8-carboxamide is CC[C@@H](C)c1ccc(Cn2cncc2CNC2CCOc3c(C(=O)NCc4ccncc4)cccc32)cc1.

What is the InChIKey of 4-[[3-[[4-[(2R)-butan-2-yl]phenyl]methyl]imidazol-4-yl]methylamino]-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromene-8-carboxamide?

The InChIKey is RUWLELKFDCRVQV-DMDVIOLWSA-N. The full InChI is InChI=1S/C31H35N5O2/c1-3-22(2)25-9-7-24(8-10-25)20-36-21-33-18-26(36)19-34-29-13-16-38-30-27(29)5-4-6-28(30)31(37)35-17-23-11-14-32-15-12-23/h4-12,14-15,18,21-22,29,34H,3,13,16-17,19-20H2,1-2H3,(H,35,37)/t22-,29?/m1/s1.

What are the key properties of 4-[[3-[[4-[(2R)-butan-2-yl]phenyl]methyl]imidazol-4-yl]methylamino]-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromene-8-carboxamide?

4-[[3-[[4-[(2R)-butan-2-yl]phenyl]methyl]imidazol-4-yl]methylamino]-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 509.65 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[4-[(2R)-butan-2-yl]phenyl]methyl]imidazol-4-yl]methylamino]-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 142042336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).