1-acetyl-N-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide

C22H31N5O5 — CID 11865983

IUPAC1-acetyl-N-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N[C@H]2C[C@@H]3C(=O)N[C@H]4CCN(C(=O)C5CC5)[C@@H]4C(=O)N3C2)CC1
InChIInChI=1S/C22H31N5O5/c1-12(28)25-7-4-13(5-8-25)19(29)23-15-10-17-20(30)24-16-6-9-26(21(31)14-2-3-14)18(16)22(32)27(17)11-15/h13-18H,2-11H2,1H3,(H,23,29)(H,24,30)/t15-,16-,17+,18-/m0/s1
InChIKeyWHJJXCZGGTVKDE-FJIDUMEYSA-N
MW445.52 g/mol
LogP-1.16
Rot. Bonds3

About 1-acetyl-N-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide

1-acetyl-N-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide (PubChem CID 11865983) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-acetyl-N-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide
PubChem CID11865983
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC Name1-acetyl-N-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N[C@H]2C[C@@H]3C(=O)N[C@H]4CCN(C(=O)C5CC5)[C@@H]4C(=O)N3C2)CC1
InChIInChI=1S/C22H31N5O5/c1-12(28)25-7-4-13(5-8-25)19(29)23-15-10-17-20(30)24-16-6-9-26(21(31)14-2-3-14)18(16)22(32)27(17)11-15/h13-18H,2-11H2,1H3,(H,23,29)(H,24,30)/t15-,16-,17+,18-/m0/s1
InChIKeyWHJJXCZGGTVKDE-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 1-acetyl-N-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide (CID 11865983) is 1-acetyl-N-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N[C@H]2C[C@@H]3C(=O)N[C@H]4CCN(C(=O)C5CC5)[C@@H]4C(=O)N3C2)CC1.
What is the InChIKey of 1-acetyl-N-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide?
The InChIKey is WHJJXCZGGTVKDE-FJIDUMEYSA-N. The full InChI is InChI=1S/C22H31N5O5/c1-12(28)25-7-4-13(5-8-25)19(29)23-15-10-17-20(30)24-16-6-9-26(21(31)14-2-3-14)18(16)22(32)27(17)11-15/h13-18H,2-11H2,1H3,(H,23,29)(H,24,30)/t15-,16-,17+,18-/m0/s1.
What are the key properties of 1-acetyl-N-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide?
1-acetyl-N-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide 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 1-acetyl-N-[(3S,7S,10R,12S)-4-(cyclopropanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]piperidine-4-carboxamide is sourced from PubChem (CID 11865983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).