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

C20H34N6O2 — CID 90224175

IUPAC3-[(5aR,8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-(3-methoxypropyl)-1-methylurea
SMILESCCCN1C[C@@H](NC(=O)N(C)CCCOC)C[C@@H]2Cc3nc(N)ncc3C[C@H]21
InChIInChI=1S/C20H34N6O2/c1-4-6-26-13-16(23-20(27)25(2)7-5-8-28-3)9-14-10-17-15(11-18(14)26)12-22-19(21)24-17/h12,14,16,18H,4-11,13H2,1-3H3,(H,23,27)(H2,21,22,24)/t14-,16+,18-/m1/s1
InChIKeyYJOGTDSESBPLSW-UWWQBHOKSA-N
MW390.53 g/mol
LogP1.30
Rot. Bonds7

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

3-[(5aR,8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-(3-methoxypropyl)-1-methylurea (PubChem CID 90224175) has the molecular formula C20H34N6O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 3-[(5aR,8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-(3-methoxypropyl)-1-methylurea.

Molecular Properties

Compound Name3-[(5aR,8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-(3-methoxypropyl)-1-methylurea
PubChem CID90224175
Molecular FormulaC20H34N6O2
Molecular Weight390.53 g/mol
Exact Mass390.27
IUPAC Name3-[(5aR,8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-(3-methoxypropyl)-1-methylurea
SMILESCCCN1C[C@@H](NC(=O)N(C)CCCOC)C[C@@H]2Cc3nc(N)ncc3C[C@H]21
InChIInChI=1S/C20H34N6O2/c1-4-6-26-13-16(23-20(27)25(2)7-5-8-28-3)9-14-10-17-15(11-18(14)26)12-22-19(21)24-17/h12,14,16,18H,4-11,13H2,1-3H3,(H,23,27)(H2,21,22,24)/t14-,16+,18-/m1/s1
InChIKeyYJOGTDSESBPLSW-UWWQBHOKSA-N
XLogP1.30
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5aR,8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-(3-methoxypropyl)-1-methylurea?
The IUPAC name of 3-[(5aR,8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-(3-methoxypropyl)-1-methylurea (CID 90224175) is 3-[(5aR,8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-(3-methoxypropyl)-1-methylurea.
What is the SMILES notation for 3-[(5aR,8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-(3-methoxypropyl)-1-methylurea?
The canonical SMILES for 3-[(5aR,8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-(3-methoxypropyl)-1-methylurea is CCCN1C[C@@H](NC(=O)N(C)CCCOC)C[C@@H]2Cc3nc(N)ncc3C[C@H]21.
What is the InChIKey of 3-[(5aR,8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-(3-methoxypropyl)-1-methylurea?
The InChIKey is YJOGTDSESBPLSW-UWWQBHOKSA-N. The full InChI is InChI=1S/C20H34N6O2/c1-4-6-26-13-16(23-20(27)25(2)7-5-8-28-3)9-14-10-17-15(11-18(14)26)12-22-19(21)24-17/h12,14,16,18H,4-11,13H2,1-3H3,(H,23,27)(H2,21,22,24)/t14-,16+,18-/m1/s1.
What are the key properties of 3-[(5aR,8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-(3-methoxypropyl)-1-methylurea?
3-[(5aR,8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-(3-methoxypropyl)-1-methylurea has a molecular weight of 390.53 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5aR,8S,9aR)-2-amino-6-propyl-5a,7,8,9,9a,10-hexahydro-5H-pyrido[2,3-g]quinazolin-8-yl]-1-(3-methoxypropyl)-1-methylurea is sourced from PubChem (CID 90224175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).