7-[[(1S)-1-[4-[cyclopentyl-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one

C30H38N6O3 — CID 168786838

IUPAC7-[[(1S)-1-[4-[cyclopentyl-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESC=CC(=O)N1CC2(C1)CN(C(c1ccc([C@H](C)Nc3ncc4c(n3)N(CC)C(=O)OC4)cc1)C1CCCC1)C2
InChIInChI=1S/C30H38N6O3/c1-4-25(37)34-16-30(17-34)18-35(19-30)26(22-8-6-7-9-22)23-12-10-21(11-13-23)20(3)32-28-31-14-24-15-39-29(38)36(5-2)27(24)33-28/h4,10-14,20,22,26H,1,5-9,15-19H2,2-3H3,(H,31,32,33)/t20-,26?/m0/s1
InChIKeyNIXWJKXCFGTCPR-DQUNLGLBSA-N
MW530.67 g/mol
LogP4.69
Rot. Bonds8

About 7-[[(1S)-1-[4-[cyclopentyl-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one

7-[[(1S)-1-[4-[cyclopentyl-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 168786838) has the molecular formula C30H38N6O3 and a molecular weight of 530.67 g/mol. Its IUPAC name is 7-[[(1S)-1-[4-[cyclopentyl-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name7-[[(1S)-1-[4-[cyclopentyl-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID168786838
Molecular FormulaC30H38N6O3
Molecular Weight530.67 g/mol
Exact Mass530.30
IUPAC Name7-[[(1S)-1-[4-[cyclopentyl-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESC=CC(=O)N1CC2(C1)CN(C(c1ccc([C@H](C)Nc3ncc4c(n3)N(CC)C(=O)OC4)cc1)C1CCCC1)C2
InChIInChI=1S/C30H38N6O3/c1-4-25(37)34-16-30(17-34)18-35(19-30)26(22-8-6-7-9-22)23-12-10-21(11-13-23)20(3)32-28-31-14-24-15-39-29(38)36(5-2)27(24)33-28/h4,10-14,20,22,26H,1,5-9,15-19H2,2-3H3,(H,31,32,33)/t20-,26?/m0/s1
InChIKeyNIXWJKXCFGTCPR-DQUNLGLBSA-N
XLogP4.69
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-[[(1S)-1-[4-[cyclopentyl-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[(1S)-1-[4-[cyclopentyl-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 7-[[(1S)-1-[4-[cyclopentyl-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 168786838) is 7-[[(1S)-1-[4-[cyclopentyl-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 7-[[(1S)-1-[4-[cyclopentyl-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 7-[[(1S)-1-[4-[cyclopentyl-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is C=CC(=O)N1CC2(C1)CN(C(c1ccc([C@H](C)Nc3ncc4c(n3)N(CC)C(=O)OC4)cc1)C1CCCC1)C2.
What is the InChIKey of 7-[[(1S)-1-[4-[cyclopentyl-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is NIXWJKXCFGTCPR-DQUNLGLBSA-N. The full InChI is InChI=1S/C30H38N6O3/c1-4-25(37)34-16-30(17-34)18-35(19-30)26(22-8-6-7-9-22)23-12-10-21(11-13-23)20(3)32-28-31-14-24-15-39-29(38)36(5-2)27(24)33-28/h4,10-14,20,22,26H,1,5-9,15-19H2,2-3H3,(H,31,32,33)/t20-,26?/m0/s1.
What are the key properties of 7-[[(1S)-1-[4-[cyclopentyl-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
7-[[(1S)-1-[4-[cyclopentyl-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 530.67 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1S)-1-[4-[cyclopentyl-(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-1-ethyl-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 168786838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).