3-[[4-[3-oxo-3-[(4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propyl]phenyl]methylamino]propanoic acid

C23H29N3O3 — CID 90362712

IUPAC3-[[4-[3-oxo-3-[(4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propyl]phenyl]methylamino]propanoic acid
SMILESCc1nn(C(=O)CCc2ccc(CNCCC(=O)O)cc2)c2c1C1[C@H](C2)C1(C)C
InChIInChI=1S/C23H29N3O3/c1-14-21-18(12-17-22(21)23(17,2)3)26(25-14)19(27)9-8-15-4-6-16(7-5-15)13-24-11-10-20(28)29/h4-7,17,22,24H,8-13H2,1-3H3,(H,28,29)/t17-,22?/m0/s1
InChIKeyMBQQHIMNZNLSJH-LBOXEOMUSA-N
MW395.50 g/mol
LogP3.32
Rot. Bonds8

About 3-[[4-[3-oxo-3-[(4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propyl]phenyl]methylamino]propanoic acid

3-[[4-[3-oxo-3-[(4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propyl]phenyl]methylamino]propanoic acid (PubChem CID 90362712) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 3-[[4-[3-oxo-3-[(4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propyl]phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[3-oxo-3-[(4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propyl]phenyl]methylamino]propanoic acid
PubChem CID90362712
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name3-[[4-[3-oxo-3-[(4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propyl]phenyl]methylamino]propanoic acid
SMILESCc1nn(C(=O)CCc2ccc(CNCCC(=O)O)cc2)c2c1C1[C@H](C2)C1(C)C
InChIInChI=1S/C23H29N3O3/c1-14-21-18(12-17-22(21)23(17,2)3)26(25-14)19(27)9-8-15-4-6-16(7-5-15)13-24-11-10-20(28)29/h4-7,17,22,24H,8-13H2,1-3H3,(H,28,29)/t17-,22?/m0/s1
InChIKeyMBQQHIMNZNLSJH-LBOXEOMUSA-N
XLogP3.32
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[4-[3-oxo-3-[(4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propyl]phenyl]methylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-oxo-3-[(4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propyl]phenyl]methylamino]propanoic acid?
The IUPAC name of 3-[[4-[3-oxo-3-[(4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propyl]phenyl]methylamino]propanoic acid (CID 90362712) is 3-[[4-[3-oxo-3-[(4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propyl]phenyl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-[3-oxo-3-[(4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propyl]phenyl]methylamino]propanoic acid?
The canonical SMILES for 3-[[4-[3-oxo-3-[(4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propyl]phenyl]methylamino]propanoic acid is Cc1nn(C(=O)CCc2ccc(CNCCC(=O)O)cc2)c2c1C1[C@H](C2)C1(C)C.
What is the InChIKey of 3-[[4-[3-oxo-3-[(4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propyl]phenyl]methylamino]propanoic acid?
The InChIKey is MBQQHIMNZNLSJH-LBOXEOMUSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-14-21-18(12-17-22(21)23(17,2)3)26(25-14)19(27)9-8-15-4-6-16(7-5-15)13-24-11-10-20(28)29/h4-7,17,22,24H,8-13H2,1-3H3,(H,28,29)/t17-,22?/m0/s1.
What are the key properties of 3-[[4-[3-oxo-3-[(4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propyl]phenyl]methylamino]propanoic acid?
3-[[4-[3-oxo-3-[(4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propyl]phenyl]methylamino]propanoic acid has a molecular weight of 395.50 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-oxo-3-[(4S)-3,3,9-trimethyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]propyl]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 90362712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).