4-[[(5S)-3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]piperidine-1-carboxamide

C17H24ClN3O — CID 97232017

IUPAC4-[[(5S)-3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]piperidine-1-carboxamide
SMILESNC(=O)N1CCC(N[C@H]2CCCCc3ccc(Cl)cc32)CC1
InChIInChI=1S/C17H24ClN3O/c18-13-6-5-12-3-1-2-4-16(15(12)11-13)20-14-7-9-21(10-8-14)17(19)22/h5-6,11,14,16,20H,1-4,7-10H2,(H2,19,22)/t16-/m0/s1
InChIKeyWQCJPRQQTMHTCY-INIZCTEOSA-N
MW321.85 g/mol
LogP3.24
Rot. Bonds2

About 4-[[(5S)-3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]piperidine-1-carboxamide

4-[[(5S)-3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]piperidine-1-carboxamide (PubChem CID 97232017) has the molecular formula C17H24ClN3O and a molecular weight of 321.85 g/mol. Its IUPAC name is 4-[[(5S)-3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[(5S)-3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]piperidine-1-carboxamide
PubChem CID97232017
Molecular FormulaC17H24ClN3O
Molecular Weight321.85 g/mol
Exact Mass321.16
IUPAC Name4-[[(5S)-3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]piperidine-1-carboxamide
SMILESNC(=O)N1CCC(N[C@H]2CCCCc3ccc(Cl)cc32)CC1
InChIInChI=1S/C17H24ClN3O/c18-13-6-5-12-3-1-2-4-16(15(12)11-13)20-14-7-9-21(10-8-14)17(19)22/h5-6,11,14,16,20H,1-4,7-10H2,(H2,19,22)/t16-/m0/s1
InChIKeyWQCJPRQQTMHTCY-INIZCTEOSA-N
XLogP3.24
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5S)-3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]piperidine-1-carboxamide?
The IUPAC name of 4-[[(5S)-3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]piperidine-1-carboxamide (CID 97232017) is 4-[[(5S)-3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]piperidine-1-carboxamide.
What is the SMILES notation for 4-[[(5S)-3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]piperidine-1-carboxamide?
The canonical SMILES for 4-[[(5S)-3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]piperidine-1-carboxamide is NC(=O)N1CCC(N[C@H]2CCCCc3ccc(Cl)cc32)CC1.
What is the InChIKey of 4-[[(5S)-3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]piperidine-1-carboxamide?
The InChIKey is WQCJPRQQTMHTCY-INIZCTEOSA-N. The full InChI is InChI=1S/C17H24ClN3O/c18-13-6-5-12-3-1-2-4-16(15(12)11-13)20-14-7-9-21(10-8-14)17(19)22/h5-6,11,14,16,20H,1-4,7-10H2,(H2,19,22)/t16-/m0/s1.
What are the key properties of 4-[[(5S)-3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]piperidine-1-carboxamide?
4-[[(5S)-3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]piperidine-1-carboxamide has a molecular weight of 321.85 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5S)-3-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]piperidine-1-carboxamide is sourced from PubChem (CID 97232017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).