3-cyclohexyl-19-(5,7-dimethyl-4H-azepin-6-yl)-13-oxa-10,20-diazapentacyclo[12.9.0.02,10.04,9.015,21]tricosa-1(14),2,4(9),5,7,15(21),19,22-octaene-7-carboxylic acid

C35H37N3O3 — CID 143615834

IUPAC3-cyclohexyl-19-(5,7-dimethyl-4H-azepin-6-yl)-13-oxa-10,20-diazapentacyclo[12.9.0.02,10.04,9.015,21]tricosa-1(14),2,4(9),5,7,15(21),19,22-octaene-7-carboxylic acid
SMILESCC1=NC=CCC(C)=C1C1=Nc2ccc3c(c2CCC1)OCCn1c-3c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C35H37N3O3/c1-21-8-7-17-36-22(2)31(21)29-12-6-11-25-28(37-29)16-15-27-33-32(23-9-4-3-5-10-23)26-14-13-24(35(39)40)20-30(26)38(33)18-19-41-34(25)27/h7,13-17,20,23H,3-6,8-12,18-19H2,1-2H3,(H,39,40)
InChIKeyVIYNNESTRPENBQ-UHFFFAOYSA-N
MW547.70 g/mol
LogP8.55
Rot. Bonds3

About 3-cyclohexyl-19-(5,7-dimethyl-4H-azepin-6-yl)-13-oxa-10,20-diazapentacyclo[12.9.0.02,10.04,9.015,21]tricosa-1(14),2,4(9),5,7,15(21),19,22-octaene-7-carboxylic acid

3-cyclohexyl-19-(5,7-dimethyl-4H-azepin-6-yl)-13-oxa-10,20-diazapentacyclo[12.9.0.02,10.04,9.015,21]tricosa-1(14),2,4(9),5,7,15(21),19,22-octaene-7-carboxylic acid (PubChem CID 143615834) has the molecular formula C35H37N3O3 and a molecular weight of 547.70 g/mol. Its IUPAC name is 3-cyclohexyl-19-(5,7-dimethyl-4H-azepin-6-yl)-13-oxa-10,20-diazapentacyclo[12.9.0.02,10.04,9.015,21]tricosa-1(14),2,4(9),5,7,15(21),19,22-octaene-7-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-19-(5,7-dimethyl-4H-azepin-6-yl)-13-oxa-10,20-diazapentacyclo[12.9.0.02,10.04,9.015,21]tricosa-1(14),2,4(9),5,7,15(21),19,22-octaene-7-carboxylic acid
PubChem CID143615834
Molecular FormulaC35H37N3O3
Molecular Weight547.70 g/mol
Exact Mass547.28
IUPAC Name3-cyclohexyl-19-(5,7-dimethyl-4H-azepin-6-yl)-13-oxa-10,20-diazapentacyclo[12.9.0.02,10.04,9.015,21]tricosa-1(14),2,4(9),5,7,15(21),19,22-octaene-7-carboxylic acid
SMILESCC1=NC=CCC(C)=C1C1=Nc2ccc3c(c2CCC1)OCCn1c-3c(C2CCCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C35H37N3O3/c1-21-8-7-17-36-22(2)31(21)29-12-6-11-25-28(37-29)16-15-27-33-32(23-9-4-3-5-10-23)26-14-13-24(35(39)40)20-30(26)38(33)18-19-41-34(25)27/h7,13-17,20,23H,3-6,8-12,18-19H2,1-2H3,(H,39,40)
InChIKeyVIYNNESTRPENBQ-UHFFFAOYSA-N
XLogP8.55
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-cyclohexyl-19-(5,7-dimethyl-4H-azepin-6-yl)-13-oxa-10,20-diazapentacyclo[12.9.0.02,10.04,9.015,21]tricosa-1(14),2,4(9),5,7,15(21),19,22-octaene-7-carboxylic acid with MolForge

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Related Compounds

3-cyclohexyl-18-(3-methyl-2-pyridinyl)-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
CID 59664957
3-cyclohexyl-18-(2,5-dimethylthiophen-3-yl)-13-oxa-10,19-diazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxylic acid
CID 59664920
13-cyclohexyl-4-[methyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 23152820
3-(3-chlorophenoxy)-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 23152659
13-cyclohexyl-4-[(Z)-3,4-dimethylidene-5-[(Z)-prop-1-enyl]iminohex-1-enyl]-3-methyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 143615878
13-cyclohexyl-4-[[2-(dimethylamino)-2-oxoethyl]amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 66795259
13-cyclohexyl-4-[2-hydroxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride
CID 66795200
13-cyclohexyl-4-[3-[(dimethylamino)methyl]phenyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;hydrochloride
CID 66795298
4-[bis[2-(1,4-oxazepan-4-yl)ethyl]amino]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 23152877
13-cyclohexyl-4-[2-methoxyethyl(2-piperidin-1-ylethyl)amino]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid;dihydrochloride
CID 66795728
4-[benzyl(2-piperidin-1-ylethyl)amino]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylic acid
CID 23152619
13-cyclohexyl-3-hydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 11617733

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-19-(5,7-dimethyl-4H-azepin-6-yl)-13-oxa-10,20-diazapentacyclo[12.9.0.02,10.04,9.015,21]tricosa-1(14),2,4(9),5,7,15(21),19,22-octaene-7-carboxylic acid?
The IUPAC name of 3-cyclohexyl-19-(5,7-dimethyl-4H-azepin-6-yl)-13-oxa-10,20-diazapentacyclo[12.9.0.02,10.04,9.015,21]tricosa-1(14),2,4(9),5,7,15(21),19,22-octaene-7-carboxylic acid (CID 143615834) is 3-cyclohexyl-19-(5,7-dimethyl-4H-azepin-6-yl)-13-oxa-10,20-diazapentacyclo[12.9.0.02,10.04,9.015,21]tricosa-1(14),2,4(9),5,7,15(21),19,22-octaene-7-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-19-(5,7-dimethyl-4H-azepin-6-yl)-13-oxa-10,20-diazapentacyclo[12.9.0.02,10.04,9.015,21]tricosa-1(14),2,4(9),5,7,15(21),19,22-octaene-7-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-19-(5,7-dimethyl-4H-azepin-6-yl)-13-oxa-10,20-diazapentacyclo[12.9.0.02,10.04,9.015,21]tricosa-1(14),2,4(9),5,7,15(21),19,22-octaene-7-carboxylic acid is CC1=NC=CCC(C)=C1C1=Nc2ccc3c(c2CCC1)OCCn1c-3c(C2CCCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of 3-cyclohexyl-19-(5,7-dimethyl-4H-azepin-6-yl)-13-oxa-10,20-diazapentacyclo[12.9.0.02,10.04,9.015,21]tricosa-1(14),2,4(9),5,7,15(21),19,22-octaene-7-carboxylic acid?
The InChIKey is VIYNNESTRPENBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O3/c1-21-8-7-17-36-22(2)31(21)29-12-6-11-25-28(37-29)16-15-27-33-32(23-9-4-3-5-10-23)26-14-13-24(35(39)40)20-30(26)38(33)18-19-41-34(25)27/h7,13-17,20,23H,3-6,8-12,18-19H2,1-2H3,(H,39,40).
What are the key properties of 3-cyclohexyl-19-(5,7-dimethyl-4H-azepin-6-yl)-13-oxa-10,20-diazapentacyclo[12.9.0.02,10.04,9.015,21]tricosa-1(14),2,4(9),5,7,15(21),19,22-octaene-7-carboxylic acid?
3-cyclohexyl-19-(5,7-dimethyl-4H-azepin-6-yl)-13-oxa-10,20-diazapentacyclo[12.9.0.02,10.04,9.015,21]tricosa-1(14),2,4(9),5,7,15(21),19,22-octaene-7-carboxylic acid has a molecular weight of 547.70 g/mol, XLogP of 8.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-19-(5,7-dimethyl-4H-azepin-6-yl)-13-oxa-10,20-diazapentacyclo[12.9.0.02,10.04,9.015,21]tricosa-1(14),2,4(9),5,7,15(21),19,22-octaene-7-carboxylic acid is sourced from PubChem (CID 143615834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).