3-[(5aR,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea

C24H43N7O2 — CID 144644441

IUPAC3-[(5aR,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea
SMILESCCCN1CC(NC(=O)N(CC)CCN(C)CCCOC)C[C@@H]2Cc3nc(N)ncc3C[C@H]21
InChIInChI=1S/C24H43N7O2/c1-5-8-31-17-20(13-18-14-21-19(15-22(18)31)16-26-23(25)28-21)27-24(32)30(6-2)11-10-29(3)9-7-12-33-4/h16,18,20,22H,5-15,17H2,1-4H3,(H,27,32)(H2,25,26,28)/t18-,20?,22-/m1/s1
InChIKeyFYQRQDYOIZFIHU-HCNFZCTASA-N
MW461.66 g/mol
LogP1.63
Rot. Bonds11

About 3-[(5aR,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea

3-[(5aR,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea (PubChem CID 144644441) has the molecular formula C24H43N7O2 and a molecular weight of 461.66 g/mol. Its IUPAC name is 3-[(5aR,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea.

Molecular Properties

Compound Name3-[(5aR,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea
PubChem CID144644441
Molecular FormulaC24H43N7O2
Molecular Weight461.66 g/mol
Exact Mass461.35
IUPAC Name3-[(5aR,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea
SMILESCCCN1CC(NC(=O)N(CC)CCN(C)CCCOC)C[C@@H]2Cc3nc(N)ncc3C[C@H]21
InChIInChI=1S/C24H43N7O2/c1-5-8-31-17-20(13-18-14-21-19(15-22(18)31)16-26-23(25)28-21)27-24(32)30(6-2)11-10-29(3)9-7-12-33-4/h16,18,20,22H,5-15,17H2,1-4H3,(H,27,32)(H2,25,26,28)/t18-,20?,22-/m1/s1
InChIKeyFYQRQDYOIZFIHU-HCNFZCTASA-N
XLogP1.63
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.66
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(5aR,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(5aR,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea?
The IUPAC name of 3-[(5aR,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea (CID 144644441) is 3-[(5aR,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea.
What is the SMILES notation for 3-[(5aR,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea?
The canonical SMILES for 3-[(5aR,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea is CCCN1CC(NC(=O)N(CC)CCN(C)CCCOC)C[C@@H]2Cc3nc(N)ncc3C[C@H]21.
What is the InChIKey of 3-[(5aR,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea?
The InChIKey is FYQRQDYOIZFIHU-HCNFZCTASA-N. The full InChI is InChI=1S/C24H43N7O2/c1-5-8-31-17-20(13-18-14-21-19(15-22(18)31)16-26-23(25)28-21)27-24(32)30(6-2)11-10-29(3)9-7-12-33-4/h16,18,20,22H,5-15,17H2,1-4H3,(H,27,32)(H2,25,26,28)/t18-,20?,22-/m1/s1.
What are the key properties of 3-[(5aR,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea?
3-[(5aR,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea has a molecular weight of 461.66 g/mol, XLogP of 1.63, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5aR,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-ethyl-1-[2-[3-methoxypropyl(methyl)amino]ethyl]urea is sourced from PubChem (CID 144644441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).