5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-6-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one

C33H40N4O3 — CID 46932441

IUPAC5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-6-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one
SMILESCOCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4ccc(=O)[nH]c4)cc3)C2)cc2ccc(C)cc21
InChIInChI=1S/C33H40N4O3/c1-23-6-9-26-19-31(37(30(26)17-23)15-4-16-40-2)28-5-3-14-36(22-28)33(39)20-29(34)18-24-7-10-25(11-8-24)27-12-13-32(38)35-21-27/h6-13,17,19,21,28-29H,3-5,14-16,18,20,22,34H2,1-2H3,(H,35,38)/t28?,29-/m1/s1
InChIKeyMIVSWYJOVUJMEO-YPJJGMIRSA-N
MW540.71 g/mol
LogP5.01
Rot. Bonds10

About 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-6-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one

5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-6-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one (PubChem CID 46932441) has the molecular formula C33H40N4O3 and a molecular weight of 540.71 g/mol. Its IUPAC name is 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-6-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-6-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one
PubChem CID46932441
Molecular FormulaC33H40N4O3
Molecular Weight540.71 g/mol
Exact Mass540.31
IUPAC Name5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-6-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one
SMILESCOCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4ccc(=O)[nH]c4)cc3)C2)cc2ccc(C)cc21
InChIInChI=1S/C33H40N4O3/c1-23-6-9-26-19-31(37(30(26)17-23)15-4-16-40-2)28-5-3-14-36(22-28)33(39)20-29(34)18-24-7-10-25(11-8-24)27-12-13-32(38)35-21-27/h6-13,17,19,21,28-29H,3-5,14-16,18,20,22,34H2,1-2H3,(H,35,38)/t28?,29-/m1/s1
InChIKeyMIVSWYJOVUJMEO-YPJJGMIRSA-N
XLogP5.01
TPSA93.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.71
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-6-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one?
The IUPAC name of 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-6-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one (CID 46932441) is 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-6-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-6-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-6-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one is COCCCn1c(C2CCCN(C(=O)C[C@H](N)Cc3ccc(-c4ccc(=O)[nH]c4)cc3)C2)cc2ccc(C)cc21.
What is the InChIKey of 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-6-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one?
The InChIKey is MIVSWYJOVUJMEO-YPJJGMIRSA-N. The full InChI is InChI=1S/C33H40N4O3/c1-23-6-9-26-19-31(37(30(26)17-23)15-4-16-40-2)28-5-3-14-36(22-28)33(39)20-29(34)18-24-7-10-25(11-8-24)27-12-13-32(38)35-21-27/h6-13,17,19,21,28-29H,3-5,14-16,18,20,22,34H2,1-2H3,(H,35,38)/t28?,29-/m1/s1.
What are the key properties of 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-6-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one?
5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-6-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one has a molecular weight of 540.71 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2R)-2-amino-4-[3-[1-(3-methoxypropyl)-6-methylindol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 46932441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).