2-[(3S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

C24H36N4O2 — CID 95833151

IUPAC2-[(3S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESO=C(CN1CCC[C@H]2CCCC[C@@H]21)N1CC[C@H](c2cc(=O)n3c(n2)CCCCC3)C1
InChIInChI=1S/C24H36N4O2/c29-23-15-20(25-22-10-2-1-5-13-28(22)23)19-11-14-27(16-19)24(30)17-26-12-6-8-18-7-3-4-9-21(18)26/h15,18-19,21H,1-14,16-17H2/t18-,19+,21+/m1/s1
InChIKeyDKMFOTAVDJZKEB-DYXWJJEUSA-N
MW412.58 g/mol
LogP2.94
Rot. Bonds3

About 2-[(3S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

2-[(3S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (PubChem CID 95833151) has the molecular formula C24H36N4O2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 2-[(3S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name2-[(3S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
PubChem CID95833151
Molecular FormulaC24H36N4O2
Molecular Weight412.58 g/mol
Exact Mass412.28
IUPAC Name2-[(3S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESO=C(CN1CCC[C@H]2CCCC[C@@H]21)N1CC[C@H](c2cc(=O)n3c(n2)CCCCC3)C1
InChIInChI=1S/C24H36N4O2/c29-23-15-20(25-22-10-2-1-5-13-28(22)23)19-11-14-27(16-19)24(30)17-26-12-6-8-18-7-3-4-9-21(18)26/h15,18-19,21H,1-14,16-17H2/t18-,19+,21+/m1/s1
InChIKeyDKMFOTAVDJZKEB-DYXWJJEUSA-N
XLogP2.94
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The IUPAC name of 2-[(3S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (CID 95833151) is 2-[(3S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.
What is the SMILES notation for 2-[(3S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The canonical SMILES for 2-[(3S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is O=C(CN1CCC[C@H]2CCCC[C@@H]21)N1CC[C@H](c2cc(=O)n3c(n2)CCCCC3)C1.
What is the InChIKey of 2-[(3S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The InChIKey is DKMFOTAVDJZKEB-DYXWJJEUSA-N. The full InChI is InChI=1S/C24H36N4O2/c29-23-15-20(25-22-10-2-1-5-13-28(22)23)19-11-14-27(16-19)24(30)17-26-12-6-8-18-7-3-4-9-21(18)26/h15,18-19,21H,1-14,16-17H2/t18-,19+,21+/m1/s1.
What are the key properties of 2-[(3S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
2-[(3S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one has a molecular weight of 412.58 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]acetyl]pyrrolidin-3-yl]-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is sourced from PubChem (CID 95833151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).