(4aS,8aR)-6-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C22H33N5O2 — CID 70784371

IUPAC(4aS,8aR)-6-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CCN1C(=O)CC[C@H]2CN(C(=O)c3nc(N)nc4c3CCCC4)CC[C@H]21
InChIInChI=1S/C22H33N5O2/c1-14(2)9-12-27-18-10-11-26(13-15(18)7-8-19(27)28)21(29)20-16-5-3-4-6-17(16)24-22(23)25-20/h14-15,18H,3-13H2,1-2H3,(H2,23,24,25)/t15-,18+/m0/s1
InChIKeyXAJVXPVCUKSGIA-MAUKXSAKSA-N
MW399.54 g/mol
LogP2.44
Rot. Bonds4

About (4aS,8aR)-6-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aS,8aR)-6-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 70784371) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is (4aS,8aR)-6-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-6-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID70784371
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name(4aS,8aR)-6-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESCC(C)CCN1C(=O)CC[C@H]2CN(C(=O)c3nc(N)nc4c3CCCC4)CC[C@H]21
InChIInChI=1S/C22H33N5O2/c1-14(2)9-12-27-18-10-11-26(13-15(18)7-8-19(27)28)21(29)20-16-5-3-4-6-17(16)24-22(23)25-20/h14-15,18H,3-13H2,1-2H3,(H2,23,24,25)/t15-,18+/m0/s1
InChIKeyXAJVXPVCUKSGIA-MAUKXSAKSA-N
XLogP2.44
TPSA92.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-6-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-6-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aS,8aR)-6-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 70784371) is (4aS,8aR)-6-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aS,8aR)-6-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aS,8aR)-6-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is CC(C)CCN1C(=O)CC[C@H]2CN(C(=O)c3nc(N)nc4c3CCCC4)CC[C@H]21.
What is the InChIKey of (4aS,8aR)-6-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is XAJVXPVCUKSGIA-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-14(2)9-12-27-18-10-11-26(13-15(18)7-8-19(27)28)21(29)20-16-5-3-4-6-17(16)24-22(23)25-20/h14-15,18H,3-13H2,1-2H3,(H2,23,24,25)/t15-,18+/m0/s1.
What are the key properties of (4aS,8aR)-6-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aS,8aR)-6-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 399.54 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-6-(2-amino-5,6,7,8-tetrahydroquinazoline-4-carbonyl)-1-(3-methylbutyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 70784371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).