[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] N-(cyclobutylmethyl)carbamate;formic acid

C23H37N5O5 — CID 145423765

IUPAC[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] N-(cyclobutylmethyl)carbamate;formic acid
SMILESCc1nc(/C(N)=C(\COC(=O)NCC2CCC2)N(C)N)ccc1OC1CCCCC1.O=CO
InChIInChI=1S/C22H35N5O3.CH2O2/c1-15-20(30-17-9-4-3-5-10-17)12-11-18(26-15)21(23)19(27(2)24)14-29-22(28)25-13-16-7-6-8-16;2-1-3/h11-12,16-17H,3-10,13-14,23-24H2,1-2H3,(H,25,28);1H,(H,2,3)/b21-19-;
InChIKeyASRCGDKNDNPXCC-WQGAEACMSA-N
MW463.58 g/mol
LogP2.76
Rot. Bonds8

About [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] N-(cyclobutylmethyl)carbamate;formic acid

[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] N-(cyclobutylmethyl)carbamate;formic acid (PubChem CID 145423765) has the molecular formula C23H37N5O5 and a molecular weight of 463.58 g/mol. Its IUPAC name is [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] N-(cyclobutylmethyl)carbamate;formic acid.

Molecular Properties

Compound Name[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] N-(cyclobutylmethyl)carbamate;formic acid
PubChem CID145423765
Molecular FormulaC23H37N5O5
Molecular Weight463.58 g/mol
Exact Mass463.28
IUPAC Name[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] N-(cyclobutylmethyl)carbamate;formic acid
SMILESCc1nc(/C(N)=C(\COC(=O)NCC2CCC2)N(C)N)ccc1OC1CCCCC1.O=CO
InChIInChI=1S/C22H35N5O3.CH2O2/c1-15-20(30-17-9-4-3-5-10-17)12-11-18(26-15)21(23)19(27(2)24)14-29-22(28)25-13-16-7-6-8-16;2-1-3/h11-12,16-17H,3-10,13-14,23-24H2,1-2H3,(H,25,28);1H,(H,2,3)/b21-19-;
InChIKeyASRCGDKNDNPXCC-WQGAEACMSA-N
XLogP2.76
TPSA153.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 166804155
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 2-methylazetidine-1-carboxylate
CID 154935999
3-methoxypropyl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 166804132
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] N-methyl-N-pentan-2-ylcarbamate
CID 154936261
butan-2-yl N-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]carbamate
CID 166804323
1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(2-methylpropyl)urea
CID 166804318
3-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-1-methyl-1-(3-methylbutan-2-yl)urea
CID 166804321
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] N-methyl-N-[1-[(2S)-2-methylcyclopropyl]ethyl]carbamate
CID 154936077
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 3-cyclopropylpyrrolidine-1-carboxylate
CID 154936285
1-[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl]-3-(3-methylbutyl)urea
CID 166804370
(Z)-5-amino-4-[amino(methyl)amino]-5-(5-cyclohexyloxy-6-methyl-2-pyridinyl)pent-4-en-1-ol
CID 154936315
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] 3,3-dimethylpiperidine-1-carboxylate
CID 154935997

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] N-(cyclobutylmethyl)carbamate;formic acid?
The IUPAC name of [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] N-(cyclobutylmethyl)carbamate;formic acid (CID 145423765) is [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] N-(cyclobutylmethyl)carbamate;formic acid.
What is the SMILES notation for [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] N-(cyclobutylmethyl)carbamate;formic acid?
The canonical SMILES for [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] N-(cyclobutylmethyl)carbamate;formic acid is Cc1nc(/C(N)=C(\COC(=O)NCC2CCC2)N(C)N)ccc1OC1CCCCC1.O=CO.
What is the InChIKey of [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] N-(cyclobutylmethyl)carbamate;formic acid?
The InChIKey is ASRCGDKNDNPXCC-WQGAEACMSA-N. The full InChI is InChI=1S/C22H35N5O3.CH2O2/c1-15-20(30-17-9-4-3-5-10-17)12-11-18(26-15)21(23)19(27(2)24)14-29-22(28)25-13-16-7-6-8-16;2-1-3/h11-12,16-17H,3-10,13-14,23-24H2,1-2H3,(H,25,28);1H,(H,2,3)/b21-19-;.
What are the key properties of [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] N-(cyclobutylmethyl)carbamate;formic acid?
[(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] N-(cyclobutylmethyl)carbamate;formic acid has a molecular weight of 463.58 g/mol, XLogP of 2.76, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-amino-2-[amino(methyl)amino]-3-(5-cyclohexyloxy-6-methyl-2-pyridinyl)prop-2-enyl] N-(cyclobutylmethyl)carbamate;formic acid is sourced from PubChem (CID 145423765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).