N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopropanecarboxamide

C22H31N5O5 — CID 11865897

IUPACN-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopropanecarboxamide
SMILESCC(=O)N1CCC(C(=O)N2CC[C@@H]3NC(=O)[C@H]4C[C@H](NC(=O)C5CC5)CN4C(=O)[C@H]32)CC1
InChIInChI=1S/C22H31N5O5/c1-12(28)25-7-4-14(5-8-25)21(31)26-9-6-16-18(26)22(32)27-11-15(10-17(27)20(30)24-16)23-19(29)13-2-3-13/h13-18H,2-11H2,1H3,(H,23,29)(H,24,30)/t15-,16-,17+,18-/m0/s1
InChIKeyADMYXDQPXCIGCQ-FJIDUMEYSA-N
MW445.52 g/mol
LogP-1.16
Rot. Bonds3

About N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopropanecarboxamide

N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopropanecarboxamide (PubChem CID 11865897) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopropanecarboxamide
PubChem CID11865897
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC NameN-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopropanecarboxamide
SMILESCC(=O)N1CCC(C(=O)N2CC[C@@H]3NC(=O)[C@H]4C[C@H](NC(=O)C5CC5)CN4C(=O)[C@H]32)CC1
InChIInChI=1S/C22H31N5O5/c1-12(28)25-7-4-14(5-8-25)21(31)26-9-6-16-18(26)22(32)27-11-15(10-17(27)20(30)24-16)23-19(29)13-2-3-13/h13-18H,2-11H2,1H3,(H,23,29)(H,24,30)/t15-,16-,17+,18-/m0/s1
InChIKeyADMYXDQPXCIGCQ-FJIDUMEYSA-N
XLogP-1.16
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopropanecarboxamide with MolForge

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Related Compounds

methyl 1-[3-[(2S,5aS,8aR)-1-methyl-5-oxo-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate
CID 45360795
(2S,5aS,8aR)-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3,4,5a,6,7,8,8a-octahydropyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360857
(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360869
(2S,5aS,8aR)-6-cyclohexyl-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360873
(2S,5aS,8aR)-6-(2,2-dimethylpropyl)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361145
(2S,5aS,8aR)-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-6-propan-2-yl-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360870
N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]-2-methoxyacetamide
CID 11882126
3-[(2S,5aS,8aR)-1-methyl-6-(1-methylpiperidin-4-yl)-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide
CID 45361096
3-[(2S,5aS,8aR)-6-(cyclopropylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N,N-diethylpropanamide
CID 45361109
3-[(2S,5aS,8aR)-6-(cyclopropylmethyl)-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-prop-2-ynylpropanamide
CID 45361131
(2S,5aS,8aR)-1,6-dimethyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45361152
cyclopropyl-[4-[(3S,5S)-5-(pyrrolidine-1-carbonyl)pyrrolidine-3-carbonyl]piperazin-1-yl]methanone
CID 11573828

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopropanecarboxamide (CID 11865897) is N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopropanecarboxamide is CC(=O)N1CCC(C(=O)N2CC[C@@H]3NC(=O)[C@H]4C[C@H](NC(=O)C5CC5)CN4C(=O)[C@H]32)CC1.
What is the InChIKey of N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopropanecarboxamide?
The InChIKey is ADMYXDQPXCIGCQ-FJIDUMEYSA-N. The full InChI is InChI=1S/C22H31N5O5/c1-12(28)25-7-4-14(5-8-25)21(31)26-9-6-16-18(26)22(32)27-11-15(10-17(27)20(30)24-16)23-19(29)13-2-3-13/h13-18H,2-11H2,1H3,(H,23,29)(H,24,30)/t15-,16-,17+,18-/m0/s1.
What are the key properties of N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopropanecarboxamide?
N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopropanecarboxamide has a molecular weight of 445.52 g/mol, XLogP of -1.16, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,10R,12S)-4-(1-acetylpiperidine-4-carbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]cyclopropanecarboxamide is sourced from PubChem (CID 11865897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).