3-[(8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-[4-(dimethylamino)butyl]-1-ethylurea

C23H41N7O — CID 144644539

IUPAC3-[(8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-[4-(dimethylamino)butyl]-1-ethylurea
SMILESCCCN1C[C@@H](NC(=O)N(CC)CCCCN(C)C)C[C@@H]2Cc3nc(N)ncc3CC21
InChIInChI=1S/C23H41N7O/c1-5-9-30-16-19(26-23(31)29(6-2)11-8-7-10-28(3)4)12-17-13-20-18(14-21(17)30)15-25-22(24)27-20/h15,17,19,21H,5-14,16H2,1-4H3,(H,26,31)(H2,24,25,27)/t17-,19+,21?/m1/s1
InChIKeyHGYTVEKMMQNQJD-VCPDFFEISA-N
MW431.63 g/mol
LogP2.00
Rot. Bonds9

About 3-[(8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-[4-(dimethylamino)butyl]-1-ethylurea

3-[(8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-[4-(dimethylamino)butyl]-1-ethylurea (PubChem CID 144644539) has the molecular formula C23H41N7O and a molecular weight of 431.63 g/mol. Its IUPAC name is 3-[(8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-[4-(dimethylamino)butyl]-1-ethylurea.

Molecular Properties

Compound Name3-[(8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-[4-(dimethylamino)butyl]-1-ethylurea
PubChem CID144644539
Molecular FormulaC23H41N7O
Molecular Weight431.63 g/mol
Exact Mass431.34
IUPAC Name3-[(8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-[4-(dimethylamino)butyl]-1-ethylurea
SMILESCCCN1C[C@@H](NC(=O)N(CC)CCCCN(C)C)C[C@@H]2Cc3nc(N)ncc3CC21
InChIInChI=1S/C23H41N7O/c1-5-9-30-16-19(26-23(31)29(6-2)11-8-7-10-28(3)4)12-17-13-20-18(14-21(17)30)15-25-22(24)27-20/h15,17,19,21H,5-14,16H2,1-4H3,(H,26,31)(H2,24,25,27)/t17-,19+,21?/m1/s1
InChIKeyHGYTVEKMMQNQJD-VCPDFFEISA-N
XLogP2.00
TPSA90.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-[4-(dimethylamino)butyl]-1-ethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-[4-(dimethylamino)butyl]-1-ethylurea?
The IUPAC name of 3-[(8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-[4-(dimethylamino)butyl]-1-ethylurea (CID 144644539) is 3-[(8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-[4-(dimethylamino)butyl]-1-ethylurea.
What is the SMILES notation for 3-[(8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-[4-(dimethylamino)butyl]-1-ethylurea?
The canonical SMILES for 3-[(8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-[4-(dimethylamino)butyl]-1-ethylurea is CCCN1C[C@@H](NC(=O)N(CC)CCCCN(C)C)C[C@@H]2Cc3nc(N)ncc3CC21.
What is the InChIKey of 3-[(8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-[4-(dimethylamino)butyl]-1-ethylurea?
The InChIKey is HGYTVEKMMQNQJD-VCPDFFEISA-N. The full InChI is InChI=1S/C23H41N7O/c1-5-9-30-16-19(26-23(31)29(6-2)11-8-7-10-28(3)4)12-17-13-20-18(14-21(17)30)15-25-22(24)27-20/h15,17,19,21H,5-14,16H2,1-4H3,(H,26,31)(H2,24,25,27)/t17-,19+,21?/m1/s1.
What are the key properties of 3-[(8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-[4-(dimethylamino)butyl]-1-ethylurea?
3-[(8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-[4-(dimethylamino)butyl]-1-ethylurea has a molecular weight of 431.63 g/mol, XLogP of 2.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-[4-(dimethylamino)butyl]-1-ethylurea is sourced from PubChem (CID 144644539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).