[(3S,5S,9S,10S)-10-[(4-methoxybenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]azanium

C18H23N4O4+ — CID 11866080

IUPAC[(3S,5S,9S,10S)-10-[(4-methoxybenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]azanium
SMILESCOc1ccc(C(=O)N[C@H]2CCN3C(=O)[C@@H]4C[C@H]([NH3+])CN4C(=O)[C@H]23)cc1
InChIInChI=1S/C18H22N4O4/c1-26-12-4-2-10(3-5-12)16(23)20-13-6-7-21-15(13)18(25)22-9-11(19)8-14(22)17(21)24/h2-5,11,13-15H,6-9,19H2,1H3,(H,20,23)/p+1/t11-,13-,14-,15-/m0/s1
InChIKeyRVJNHBHQCACZJY-MXAVVETBSA-O
MW359.41 g/mol
LogP-1.38
Rot. Bonds3

About [(3S,5S,9S,10S)-10-[(4-methoxybenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]azanium

[(3S,5S,9S,10S)-10-[(4-methoxybenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]azanium (PubChem CID 11866080) has the molecular formula C18H23N4O4+ and a molecular weight of 359.41 g/mol. Its IUPAC name is [(3S,5S,9S,10S)-10-[(4-methoxybenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]azanium.

Molecular Properties

Compound Name[(3S,5S,9S,10S)-10-[(4-methoxybenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]azanium
PubChem CID11866080
Molecular FormulaC18H23N4O4+
Molecular Weight359.41 g/mol
Exact Mass359.17
IUPAC Name[(3S,5S,9S,10S)-10-[(4-methoxybenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]azanium
SMILESCOc1ccc(C(=O)N[C@H]2CCN3C(=O)[C@@H]4C[C@H]([NH3+])CN4C(=O)[C@H]23)cc1
InChIInChI=1S/C18H22N4O4/c1-26-12-4-2-10(3-5-12)16(23)20-13-6-7-21-15(13)18(25)22-9-11(19)8-14(22)17(21)24/h2-5,11,13-15H,6-9,19H2,1H3,(H,20,23)/p+1/t11-,13-,14-,15-/m0/s1
InChIKeyRVJNHBHQCACZJY-MXAVVETBSA-O
XLogP-1.38
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(3S,5S,9S,10S)-10-[(4-methoxybenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]azanium with MolForge

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Related Compounds

N-[(3S,4S,9S,11R)-11-methoxy-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]thiophene-2-carboxamide
CID 11866078
3-chloro-4-fluoro-N-[(3S,4S,9S,11R)-11-hydroxy-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]benzamide
CID 11866084
3-chloro-N-[11-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-4-fluorobenzamide
CID 3791773
3-chloro-N-[(3S,4R,9S,11R)-11-(cyclopropylmethoxy)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-4-fluorobenzamide
CID 162849927
N-(11-hydroxy-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl)thiophene-2-carboxamide
CID 3747910
N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzamide
CID 56858734
N-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzamide
CID 56860270
N-[(1S,3S)-3-hydroxycyclohexyl]-4-methoxybenzamide
CID 95983830
N-[(3S)-2-hydroxyoxolan-3-yl]-4-methoxybenzamide
CID 146504792
4-methoxy-N-(1-methylsulfonylpiperidin-4-yl)benzamide
CID 39999639
N-[(3S,4S,9S,11S)-11-amino-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-4-yl]-2-methylsulfanylacetamide
CID 11866092
4-methoxy-N-(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-8-yl)benzamide
CID 23620928

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,9S,10S)-10-[(4-methoxybenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]azanium?
The IUPAC name of [(3S,5S,9S,10S)-10-[(4-methoxybenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]azanium (CID 11866080) is [(3S,5S,9S,10S)-10-[(4-methoxybenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]azanium.
What is the SMILES notation for [(3S,5S,9S,10S)-10-[(4-methoxybenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]azanium?
The canonical SMILES for [(3S,5S,9S,10S)-10-[(4-methoxybenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]azanium is COc1ccc(C(=O)N[C@H]2CCN3C(=O)[C@@H]4C[C@H]([NH3+])CN4C(=O)[C@H]23)cc1.
What is the InChIKey of [(3S,5S,9S,10S)-10-[(4-methoxybenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]azanium?
The InChIKey is RVJNHBHQCACZJY-MXAVVETBSA-O. The full InChI is InChI=1S/C18H22N4O4/c1-26-12-4-2-10(3-5-12)16(23)20-13-6-7-21-15(13)18(25)22-9-11(19)8-14(22)17(21)24/h2-5,11,13-15H,6-9,19H2,1H3,(H,20,23)/p+1/t11-,13-,14-,15-/m0/s1.
What are the key properties of [(3S,5S,9S,10S)-10-[(4-methoxybenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]azanium?
[(3S,5S,9S,10S)-10-[(4-methoxybenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]azanium has a molecular weight of 359.41 g/mol, XLogP of -1.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,9S,10S)-10-[(4-methoxybenzoyl)amino]-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]azanium is sourced from PubChem (CID 11866080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).