1-[(1R)-1-[1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide

C30H42N6O3 — CID 144791428

About 1-[(1R)-1-[1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide

1-[(1R)-1-[1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide (PubChem CID 144791428) has the molecular formula C30H42N6O3 and a molecular weight of 534.71 g/mol. Its IUPAC name is 1-[(1R)-1-[1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(1R)-1-[1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
• PubChem CID: 144791428
• Molecular Formula: C30H42N6O3
• Molecular Weight: 534.71 g/mol
• Exact Mass: 534.33
• IUPAC Name: 1-[(1R)-1-[1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide
• SMILES: CN/C=C(\CN)CN1CCC([C@@H](C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1
• InChI: InChI=1S/C30H42N6O3/c1-19-14-27(39-5)25(29(37)34-19)17-33-30(38)28-21(3)36(26-9-7-6-8-24(26)28)20(2)23-10-12-35(13-11-23)18-22(15-31)16-32-4/h6-9,14,16,20,23,32H,10-13,15,17-18,31H2,1-5H3,(H,33,38)(H,34,37)/b22-16+/t20-/m1/s1
• InChIKey: RZGGVIFQHVKHNJ-JFLDFIPSSA-N
• XLogP: 3.22
• TPSA: 117.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide?

The IUPAC name of 1-[(1R)-1-[1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide (CID 144791428) is 1-[(1R)-1-[1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide.

What is the SMILES notation for 1-[(1R)-1-[1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide?

The canonical SMILES for 1-[(1R)-1-[1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide is CN/C=C(\CN)CN1CCC([C@@H](C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1.

What is the InChIKey of 1-[(1R)-1-[1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide?

The InChIKey is RZGGVIFQHVKHNJ-JFLDFIPSSA-N. The full InChI is InChI=1S/C30H42N6O3/c1-19-14-27(39-5)25(29(37)34-19)17-33-30(38)28-21(3)36(26-9-7-6-8-24(26)28)20(2)23-10-12-35(13-11-23)18-22(15-31)16-32-4/h6-9,14,16,20,23,32H,10-13,15,17-18,31H2,1-5H3,(H,33,38)(H,34,37)/b22-16+/t20-/m1/s1.

What are the key properties of 1-[(1R)-1-[1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide?

1-[(1R)-1-[1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide has a molecular weight of 534.71 g/mol, XLogP of 3.22, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-[1-[(E)-2-(aminomethyl)-3-(methylamino)prop-2-enyl]piperidin-4-yl]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methylindole-3-carboxamide is sourced from PubChem (CID 144791428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).