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

C26H32N6O3 — CID 155548929

IUPAC1-propan-2-yl-7-[[(1R)-1-[4-[(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESC=CC(=O)N1CC2(CN(Cc3ccc([C@@H](C)Nc4ncc5c(n4)N(C(C)C)C(=O)OC5)cc3)C2)C1
InChIInChI=1S/C26H32N6O3/c1-5-22(33)31-15-26(16-31)13-30(14-26)11-19-6-8-20(9-7-19)18(4)28-24-27-10-21-12-35-25(34)32(17(2)3)23(21)29-24/h5-10,17-18H,1,11-16H2,2-4H3,(H,27,28,29)/t18-/m1/s1
InChIKeyLYWOBNAJYBPGQS-GOSISDBHSA-N
MW476.58 g/mol
LogP3.34
Rot. Bonds7

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

1-propan-2-yl-7-[[(1R)-1-[4-[(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 155548929) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 1-propan-2-yl-7-[[(1R)-1-[4-[(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name1-propan-2-yl-7-[[(1R)-1-[4-[(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID155548929
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name1-propan-2-yl-7-[[(1R)-1-[4-[(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESC=CC(=O)N1CC2(CN(Cc3ccc([C@@H](C)Nc4ncc5c(n4)N(C(C)C)C(=O)OC5)cc3)C2)C1
InChIInChI=1S/C26H32N6O3/c1-5-22(33)31-15-26(16-31)13-30(14-26)11-19-6-8-20(9-7-19)18(4)28-24-27-10-21-12-35-25(34)32(17(2)3)23(21)29-24/h5-10,17-18H,1,11-16H2,2-4H3,(H,27,28,29)/t18-/m1/s1
InChIKeyLYWOBNAJYBPGQS-GOSISDBHSA-N
XLogP3.34
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-propan-2-yl-7-[[(1R)-1-[4-[(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-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 1-propan-2-yl-7-[[(1R)-1-[4-[(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 1-propan-2-yl-7-[[(1R)-1-[4-[(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 155548929) is 1-propan-2-yl-7-[[(1R)-1-[4-[(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 1-propan-2-yl-7-[[(1R)-1-[4-[(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 1-propan-2-yl-7-[[(1R)-1-[4-[(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one is C=CC(=O)N1CC2(CN(Cc3ccc([C@@H](C)Nc4ncc5c(n4)N(C(C)C)C(=O)OC5)cc3)C2)C1.
What is the InChIKey of 1-propan-2-yl-7-[[(1R)-1-[4-[(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is LYWOBNAJYBPGQS-GOSISDBHSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-5-22(33)31-15-26(16-31)13-30(14-26)11-19-6-8-20(9-7-19)18(4)28-24-27-10-21-12-35-25(34)32(17(2)3)23(21)29-24/h5-10,17-18H,1,11-16H2,2-4H3,(H,27,28,29)/t18-/m1/s1.
What are the key properties of 1-propan-2-yl-7-[[(1R)-1-[4-[(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
1-propan-2-yl-7-[[(1R)-1-[4-[(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 476.58 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-7-[[(1R)-1-[4-[(2-prop-2-enoyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]phenyl]ethyl]amino]-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 155548929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).