N-[3,3-dimethyl-1-[methyl-[(3E)-4-methyl-5-pyrrolidin-1-ylhexa-3,5-dien-2-yl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

C27H48N4O2 — CID 142813431

IUPACN-[3,3-dimethyl-1-[methyl-[(3E)-4-methyl-5-pyrrolidin-1-ylhexa-3,5-dien-2-yl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
SMILESC=C(/C(C)=C/C(C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)(C)C)N1CCCC1
InChIInChI=1S/C27H48N4O2/c1-19(2)31-17-11-10-14-23(31)25(32)28-24(27(6,7)8)26(33)29(9)21(4)18-20(3)22(5)30-15-12-13-16-30/h18-19,21,23-24H,5,10-17H2,1-4,6-9H3,(H,28,32)/b20-18+
InChIKeyCQQIRYJWTCZRLP-CZIZESTLSA-N
MW460.71 g/mol
LogP4.18
Rot. Bonds8

About N-[3,3-dimethyl-1-[methyl-[(3E)-4-methyl-5-pyrrolidin-1-ylhexa-3,5-dien-2-yl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide

N-[3,3-dimethyl-1-[methyl-[(3E)-4-methyl-5-pyrrolidin-1-ylhexa-3,5-dien-2-yl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (PubChem CID 142813431) has the molecular formula C27H48N4O2 and a molecular weight of 460.71 g/mol. Its IUPAC name is N-[3,3-dimethyl-1-[methyl-[(3E)-4-methyl-5-pyrrolidin-1-ylhexa-3,5-dien-2-yl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.

Molecular Properties

Compound NameN-[3,3-dimethyl-1-[methyl-[(3E)-4-methyl-5-pyrrolidin-1-ylhexa-3,5-dien-2-yl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
PubChem CID142813431
Molecular FormulaC27H48N4O2
Molecular Weight460.71 g/mol
Exact Mass460.38
IUPAC NameN-[3,3-dimethyl-1-[methyl-[(3E)-4-methyl-5-pyrrolidin-1-ylhexa-3,5-dien-2-yl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
SMILESC=C(/C(C)=C/C(C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)(C)C)N1CCCC1
InChIInChI=1S/C27H48N4O2/c1-19(2)31-17-11-10-14-23(31)25(32)28-24(27(6,7)8)26(33)29(9)21(4)18-20(3)22(5)30-15-12-13-16-30/h18-19,21,23-24H,5,10-17H2,1-4,6-9H3,(H,28,32)/b20-18+
InChIKeyCQQIRYJWTCZRLP-CZIZESTLSA-N
XLogP4.18
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.71
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3,3-dimethyl-1-[methyl-[(3E)-4-methyl-5-pyrrolidin-1-ylhexa-3,5-dien-2-yl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3,3-dimethyl-1-[methyl-[(3E)-4-methyl-5-pyrrolidin-1-ylhexa-3,5-dien-2-yl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
The IUPAC name of N-[3,3-dimethyl-1-[methyl-[(3E)-4-methyl-5-pyrrolidin-1-ylhexa-3,5-dien-2-yl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide (CID 142813431) is N-[3,3-dimethyl-1-[methyl-[(3E)-4-methyl-5-pyrrolidin-1-ylhexa-3,5-dien-2-yl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide.
What is the SMILES notation for N-[3,3-dimethyl-1-[methyl-[(3E)-4-methyl-5-pyrrolidin-1-ylhexa-3,5-dien-2-yl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
The canonical SMILES for N-[3,3-dimethyl-1-[methyl-[(3E)-4-methyl-5-pyrrolidin-1-ylhexa-3,5-dien-2-yl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is C=C(/C(C)=C/C(C)N(C)C(=O)C(NC(=O)C1CCCCN1C(C)C)C(C)(C)C)N1CCCC1.
What is the InChIKey of N-[3,3-dimethyl-1-[methyl-[(3E)-4-methyl-5-pyrrolidin-1-ylhexa-3,5-dien-2-yl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
The InChIKey is CQQIRYJWTCZRLP-CZIZESTLSA-N. The full InChI is InChI=1S/C27H48N4O2/c1-19(2)31-17-11-10-14-23(31)25(32)28-24(27(6,7)8)26(33)29(9)21(4)18-20(3)22(5)30-15-12-13-16-30/h18-19,21,23-24H,5,10-17H2,1-4,6-9H3,(H,28,32)/b20-18+.
What are the key properties of N-[3,3-dimethyl-1-[methyl-[(3E)-4-methyl-5-pyrrolidin-1-ylhexa-3,5-dien-2-yl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide?
N-[3,3-dimethyl-1-[methyl-[(3E)-4-methyl-5-pyrrolidin-1-ylhexa-3,5-dien-2-yl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide has a molecular weight of 460.71 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,3-dimethyl-1-[methyl-[(3E)-4-methyl-5-pyrrolidin-1-ylhexa-3,5-dien-2-yl]amino]-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide is sourced from PubChem (CID 142813431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).