(2R,4S,4aR,8aR)-N-[(2R)-butan-2-yl]-2-methyl-1-pent-4-enoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxamide

C20H34N2O2 — CID 124853069

IUPAC(2R,4S,4aR,8aR)-N-[(2R)-butan-2-yl]-2-methyl-1-pent-4-enoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxamide
SMILESC=CCCC(=O)N1[C@H](C)C[C@H](C(=O)N[C@H](C)CC)[C@H]2CCCC[C@H]21
InChIInChI=1S/C20H34N2O2/c1-5-7-12-19(23)22-15(4)13-17(20(24)21-14(3)6-2)16-10-8-9-11-18(16)22/h5,14-18H,1,6-13H2,2-4H3,(H,21,24)/t14-,15-,16-,17+,18-/m1/s1
InChIKeyIGRYUUATXRLVBY-HSFUPAIVSA-N
MW334.50 g/mol
LogP3.66
Rot. Bonds6

About (2R,4S,4aR,8aR)-N-[(2R)-butan-2-yl]-2-methyl-1-pent-4-enoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxamide

(2R,4S,4aR,8aR)-N-[(2R)-butan-2-yl]-2-methyl-1-pent-4-enoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxamide (PubChem CID 124853069) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is (2R,4S,4aR,8aR)-N-[(2R)-butan-2-yl]-2-methyl-1-pent-4-enoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(2R,4S,4aR,8aR)-N-[(2R)-butan-2-yl]-2-methyl-1-pent-4-enoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxamide
PubChem CID124853069
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC Name(2R,4S,4aR,8aR)-N-[(2R)-butan-2-yl]-2-methyl-1-pent-4-enoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxamide
SMILESC=CCCC(=O)N1[C@H](C)C[C@H](C(=O)N[C@H](C)CC)[C@H]2CCCC[C@H]21
InChIInChI=1S/C20H34N2O2/c1-5-7-12-19(23)22-15(4)13-17(20(24)21-14(3)6-2)16-10-8-9-11-18(16)22/h5,14-18H,1,6-13H2,2-4H3,(H,21,24)/t14-,15-,16-,17+,18-/m1/s1
InChIKeyIGRYUUATXRLVBY-HSFUPAIVSA-N
XLogP3.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,4aR,8aR)-N-[(2R)-butan-2-yl]-2-methyl-1-pent-4-enoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxamide?
The IUPAC name of (2R,4S,4aR,8aR)-N-[(2R)-butan-2-yl]-2-methyl-1-pent-4-enoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxamide (CID 124853069) is (2R,4S,4aR,8aR)-N-[(2R)-butan-2-yl]-2-methyl-1-pent-4-enoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxamide.
What is the SMILES notation for (2R,4S,4aR,8aR)-N-[(2R)-butan-2-yl]-2-methyl-1-pent-4-enoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxamide?
The canonical SMILES for (2R,4S,4aR,8aR)-N-[(2R)-butan-2-yl]-2-methyl-1-pent-4-enoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxamide is C=CCCC(=O)N1[C@H](C)C[C@H](C(=O)N[C@H](C)CC)[C@H]2CCCC[C@H]21.
What is the InChIKey of (2R,4S,4aR,8aR)-N-[(2R)-butan-2-yl]-2-methyl-1-pent-4-enoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxamide?
The InChIKey is IGRYUUATXRLVBY-HSFUPAIVSA-N. The full InChI is InChI=1S/C20H34N2O2/c1-5-7-12-19(23)22-15(4)13-17(20(24)21-14(3)6-2)16-10-8-9-11-18(16)22/h5,14-18H,1,6-13H2,2-4H3,(H,21,24)/t14-,15-,16-,17+,18-/m1/s1.
What are the key properties of (2R,4S,4aR,8aR)-N-[(2R)-butan-2-yl]-2-methyl-1-pent-4-enoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxamide?
(2R,4S,4aR,8aR)-N-[(2R)-butan-2-yl]-2-methyl-1-pent-4-enoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxamide has a molecular weight of 334.50 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,4aR,8aR)-N-[(2R)-butan-2-yl]-2-methyl-1-pent-4-enoyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-4-carboxamide is sourced from PubChem (CID 124853069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).