prop-2-ynyl 4-[4-(5-methoxy-2-pyridinyl)-4-(methylamino)cyclohexyl]-1,4-diazepane-1-carboxylate

C22H32N4O3 — CID 134439202

IUPACprop-2-ynyl 4-[4-(5-methoxy-2-pyridinyl)-4-(methylamino)cyclohexyl]-1,4-diazepane-1-carboxylate
SMILESC#CCOC(=O)N1CCCN(C2CCC(NC)(c3ccc(OC)cn3)CC2)CC1
InChIInChI=1S/C22H32N4O3/c1-4-16-29-21(27)26-13-5-12-25(14-15-26)18-8-10-22(23-2,11-9-18)20-7-6-19(28-3)17-24-20/h1,6-7,17-18,23H,5,8-16H2,2-3H3
InChIKeyCKGJQPNANASCNS-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.22
Rot. Bonds5

About prop-2-ynyl 4-[4-(5-methoxy-2-pyridinyl)-4-(methylamino)cyclohexyl]-1,4-diazepane-1-carboxylate

prop-2-ynyl 4-[4-(5-methoxy-2-pyridinyl)-4-(methylamino)cyclohexyl]-1,4-diazepane-1-carboxylate (PubChem CID 134439202) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is prop-2-ynyl 4-[4-(5-methoxy-2-pyridinyl)-4-(methylamino)cyclohexyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 4-[4-(5-methoxy-2-pyridinyl)-4-(methylamino)cyclohexyl]-1,4-diazepane-1-carboxylate
PubChem CID134439202
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Nameprop-2-ynyl 4-[4-(5-methoxy-2-pyridinyl)-4-(methylamino)cyclohexyl]-1,4-diazepane-1-carboxylate
SMILESC#CCOC(=O)N1CCCN(C2CCC(NC)(c3ccc(OC)cn3)CC2)CC1
InChIInChI=1S/C22H32N4O3/c1-4-16-29-21(27)26-13-5-12-25(14-15-26)18-8-10-22(23-2,11-9-18)20-7-6-19(28-3)17-24-20/h1,6-7,17-18,23H,5,8-16H2,2-3H3
InChIKeyCKGJQPNANASCNS-UHFFFAOYSA-N
XLogP2.22
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze prop-2-ynyl 4-[4-(5-methoxy-2-pyridinyl)-4-(methylamino)cyclohexyl]-1,4-diazepane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[4-cyano-4-(5-methoxy-2-pyridinyl)cyclohexyl]-1,4-diazepane-1-carboxylate
CID 134431854
(4-cyclobutyl-1,4-diazepan-1-yl)-[3-[(5-methoxy-2-pyridinyl)oxy]azetidin-1-yl]methanone
CID 58243445
ethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate
CID 29214380
prop-2-ynyl 3-hydroxy-3-methylazetidine-1-carboxylate
CID 131001167
ethyl 4-[(3S)-3-[(4-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate
CID 46873778
methyl 4-[4-cyano-4-[6-(trifluoromethyl)-2-pyridinyl]cyclohexyl]-1,4-diazepane-1-carboxylate
CID 134439976
[1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 25455222
ethyl 4-piperidin-1-ylazepane-1-carboxylate
CID 123362818
molecular hydrogen;prop-2-ynyl 4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 160743049
tert-butyl 4-(4-cyano-4-phenylcyclohexyl)-1,4-diazepane-1-carboxylate
CID 134432038
1-(4-cyclopentylpiperazin-1-yl)-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2878195
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-(4-methoxyphenoxy)ethanone
CID 136579670

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-[4-(5-methoxy-2-pyridinyl)-4-(methylamino)cyclohexyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of prop-2-ynyl 4-[4-(5-methoxy-2-pyridinyl)-4-(methylamino)cyclohexyl]-1,4-diazepane-1-carboxylate (CID 134439202) is prop-2-ynyl 4-[4-(5-methoxy-2-pyridinyl)-4-(methylamino)cyclohexyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for prop-2-ynyl 4-[4-(5-methoxy-2-pyridinyl)-4-(methylamino)cyclohexyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for prop-2-ynyl 4-[4-(5-methoxy-2-pyridinyl)-4-(methylamino)cyclohexyl]-1,4-diazepane-1-carboxylate is C#CCOC(=O)N1CCCN(C2CCC(NC)(c3ccc(OC)cn3)CC2)CC1.
What is the InChIKey of prop-2-ynyl 4-[4-(5-methoxy-2-pyridinyl)-4-(methylamino)cyclohexyl]-1,4-diazepane-1-carboxylate?
The InChIKey is CKGJQPNANASCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-4-16-29-21(27)26-13-5-12-25(14-15-26)18-8-10-22(23-2,11-9-18)20-7-6-19(28-3)17-24-20/h1,6-7,17-18,23H,5,8-16H2,2-3H3.
What are the key properties of prop-2-ynyl 4-[4-(5-methoxy-2-pyridinyl)-4-(methylamino)cyclohexyl]-1,4-diazepane-1-carboxylate?
prop-2-ynyl 4-[4-(5-methoxy-2-pyridinyl)-4-(methylamino)cyclohexyl]-1,4-diazepane-1-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-[4-(5-methoxy-2-pyridinyl)-4-(methylamino)cyclohexyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 134439202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).