azepan-1-yl-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]piperidin-1-ium-3-yl]methanone

C27H36N3O+ — CID 7114273

IUPACazepan-1-yl-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]piperidin-1-ium-3-yl]methanone
SMILESCCn1c2ccccc2c2cc(C[NH+]3CCC[C@H](C(=O)N4CCCCCC4)C3)ccc21
InChIInChI=1S/C27H35N3O/c1-2-30-25-12-6-5-11-23(25)24-18-21(13-14-26(24)30)19-28-15-9-10-22(20-28)27(31)29-16-7-3-4-8-17-29/h5-6,11-14,18,22H,2-4,7-10,15-17,19-20H2,1H3/p+1/t22-/m0/s1
InChIKeyHXAXUNQVCWXUSI-QFIPXVFZSA-O
MW418.61 g/mol
LogP4.01
Rot. Bonds4

About azepan-1-yl-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]piperidin-1-ium-3-yl]methanone

azepan-1-yl-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]piperidin-1-ium-3-yl]methanone (PubChem CID 7114273) has the molecular formula C27H36N3O+ and a molecular weight of 418.61 g/mol. Its IUPAC name is azepan-1-yl-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]piperidin-1-ium-3-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]piperidin-1-ium-3-yl]methanone
PubChem CID7114273
Molecular FormulaC27H36N3O+
Molecular Weight418.61 g/mol
Exact Mass418.29
IUPAC Nameazepan-1-yl-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]piperidin-1-ium-3-yl]methanone
SMILESCCn1c2ccccc2c2cc(C[NH+]3CCC[C@H](C(=O)N4CCCCCC4)C3)ccc21
InChIInChI=1S/C27H35N3O/c1-2-30-25-12-6-5-11-23(25)24-18-21(13-14-26(24)30)19-28-15-9-10-22(20-28)27(31)29-16-7-3-4-8-17-29/h5-6,11-14,18,22H,2-4,7-10,15-17,19-20H2,1H3/p+1/t22-/m0/s1
InChIKeyHXAXUNQVCWXUSI-QFIPXVFZSA-O
XLogP4.01
TPSA29.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze azepan-1-yl-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]piperidin-1-ium-3-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

[(3R)-1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344773
9-ethyl-3-[(4-piperidin-1-ium-1-ylpiperidin-1-ium-1-yl)methyl]carbazole
CID 7027663
[(3S)-1-(naphthalen-1-ylmethyl)piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 7344787
azepan-1-yl-[1-[(2-methylphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 4746131
[(3R)-1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-3-yl]-pyrrolidin-1-ylmethanone
CID 6937903
azepan-1-yl-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7472159
pyrrolidin-1-yl-[(3R)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7026483
pyrrolidin-1-yl-[(3S)-1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-1-ium-3-yl]methanone
CID 7026485
azepan-1-yl-[1-(1H-indol-3-ylmethyl)piperidin-1-ium-3-yl]methanone
CID 4746245
[1-[(3-chlorophenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate
CID 44662902
[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-3-yl]-piperidin-1-ylmethanone
CID 4746691
[4-[(9-ethylcarbazol-3-yl)methyl]piperazin-4-ium-1-yl]-(3-fluorophenyl)methanone
CID 2165679

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]piperidin-1-ium-3-yl]methanone?
The IUPAC name of azepan-1-yl-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]piperidin-1-ium-3-yl]methanone (CID 7114273) is azepan-1-yl-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]piperidin-1-ium-3-yl]methanone.
What is the SMILES notation for azepan-1-yl-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]piperidin-1-ium-3-yl]methanone?
The canonical SMILES for azepan-1-yl-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]piperidin-1-ium-3-yl]methanone is CCn1c2ccccc2c2cc(C[NH+]3CCC[C@H](C(=O)N4CCCCCC4)C3)ccc21.
What is the InChIKey of azepan-1-yl-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]piperidin-1-ium-3-yl]methanone?
The InChIKey is HXAXUNQVCWXUSI-QFIPXVFZSA-O. The full InChI is InChI=1S/C27H35N3O/c1-2-30-25-12-6-5-11-23(25)24-18-21(13-14-26(24)30)19-28-15-9-10-22(20-28)27(31)29-16-7-3-4-8-17-29/h5-6,11-14,18,22H,2-4,7-10,15-17,19-20H2,1H3/p+1/t22-/m0/s1.
What are the key properties of azepan-1-yl-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]piperidin-1-ium-3-yl]methanone?
azepan-1-yl-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]piperidin-1-ium-3-yl]methanone has a molecular weight of 418.61 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[(3S)-1-[(9-ethylcarbazol-3-yl)methyl]piperidin-1-ium-3-yl]methanone is sourced from PubChem (CID 7114273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).