N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-3-methylpiperidin-1-yl]pyridine-4-carboxamide

C35H46N4O3 — CID 90254706

About N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-3-methylpiperidin-1-yl]pyridine-4-carboxamide

N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-3-methylpiperidin-1-yl]pyridine-4-carboxamide (PubChem CID 90254706) has the molecular formula C35H46N4O3 and a molecular weight of 570.78 g/mol. Its IUPAC name is N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-3-methylpiperidin-1-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-3-methylpiperidin-1-yl]pyridine-4-carboxamide
• PubChem CID: 90254706
• Molecular Formula: C35H46N4O3
• Molecular Weight: 570.78 g/mol
• Exact Mass: 570.36
• IUPAC Name: N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-3-methylpiperidin-1-yl]pyridine-4-carboxamide
• SMILES: CCc1ccc2c(c1)[C@@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccnc(N3CCC[C@H](C)C3)c1)CC(C)(C)O2
• InChI: InChI=1S/C35H46N4O3/c1-5-25-13-14-32-28(18-25)30(21-35(3,4)42-32)37-22-31(40)29(19-26-11-7-6-8-12-26)38-34(41)27-15-16-36-33(20-27)39-17-9-10-24(2)23-39/h6-8,11-16,18,20,24,29-31,37,40H,5,9-10,17,19,21-23H2,1-4H3,(H,38,41)/t24-,29-,30-,31-/m0/s1
• InChIKey: GCFIDWJSAYRWMI-XTPLGNKUSA-N
• XLogP: 5.47
• TPSA: 86.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.78
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-3-methylpiperidin-1-yl]pyridine-4-carboxamide?

The IUPAC name of N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-3-methylpiperidin-1-yl]pyridine-4-carboxamide (CID 90254706) is N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-3-methylpiperidin-1-yl]pyridine-4-carboxamide.

What is the SMILES notation for N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-3-methylpiperidin-1-yl]pyridine-4-carboxamide?

The canonical SMILES for N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-3-methylpiperidin-1-yl]pyridine-4-carboxamide is CCc1ccc2c(c1)[C@@H](NC[C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccnc(N3CCC[C@H](C)C3)c1)CC(C)(C)O2.

What is the InChIKey of N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-3-methylpiperidin-1-yl]pyridine-4-carboxamide?

The InChIKey is GCFIDWJSAYRWMI-XTPLGNKUSA-N. The full InChI is InChI=1S/C35H46N4O3/c1-5-25-13-14-32-28(18-25)30(21-35(3,4)42-32)37-22-31(40)29(19-26-11-7-6-8-12-26)38-34(41)27-15-16-36-33(20-27)39-17-9-10-24(2)23-39/h6-8,11-16,18,20,24,29-31,37,40H,5,9-10,17,19,21-23H2,1-4H3,(H,38,41)/t24-,29-,30-,31-/m0/s1.

What are the key properties of N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-3-methylpiperidin-1-yl]pyridine-4-carboxamide?

N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-3-methylpiperidin-1-yl]pyridine-4-carboxamide has a molecular weight of 570.78 g/mol, XLogP of 5.47, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-4-[[(4S)-6-ethyl-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[(3S)-3-methylpiperidin-1-yl]pyridine-4-carboxamide is sourced from PubChem (CID 90254706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).