(4-aminoazepan-1-yl)-[1-cyclohepta-1,6-dien-1-yl-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone

C29H36N4O3 — CID 155263651

IUPAC(4-aminoazepan-1-yl)-[1-cyclohepta-1,6-dien-1-yl-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
SMILESCOc1cc2c(cc1C=C(C)C)-c1c(c(C(=O)N3CCCC(N)CC3)nn1C1=CCCCC=C1)CO2
InChIInChI=1S/C29H36N4O3/c1-19(2)15-20-16-23-26(17-25(20)35-3)36-18-24-27(29(34)32-13-8-9-21(30)12-14-32)31-33(28(23)24)22-10-6-4-5-7-11-22/h6,10-11,15-17,21H,4-5,7-9,12-14,18,30H2,1-3H3
InChIKeySSSKFYMYJYFNOO-UHFFFAOYSA-N
MW488.63 g/mol
LogP5.41
Rot. Bonds4

About (4-aminoazepan-1-yl)-[1-cyclohepta-1,6-dien-1-yl-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone

(4-aminoazepan-1-yl)-[1-cyclohepta-1,6-dien-1-yl-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone (PubChem CID 155263651) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is (4-aminoazepan-1-yl)-[1-cyclohepta-1,6-dien-1-yl-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone.

Molecular Properties

Compound Name(4-aminoazepan-1-yl)-[1-cyclohepta-1,6-dien-1-yl-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
PubChem CID155263651
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Name(4-aminoazepan-1-yl)-[1-cyclohepta-1,6-dien-1-yl-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
SMILESCOc1cc2c(cc1C=C(C)C)-c1c(c(C(=O)N3CCCC(N)CC3)nn1C1=CCCCC=C1)CO2
InChIInChI=1S/C29H36N4O3/c1-19(2)15-20-16-23-26(17-25(20)35-3)36-18-24-27(29(34)32-13-8-9-21(30)12-14-32)31-33(28(23)24)22-10-6-4-5-7-11-22/h6,10-11,15-17,21H,4-5,7-9,12-14,18,30H2,1-3H3
InChIKeySSSKFYMYJYFNOO-UHFFFAOYSA-N
XLogP5.41
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-aminoazepan-1-yl)-[1-cyclohepta-1,6-dien-1-yl-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]piperidine-4-carboxylate
CID 87057058
1-[1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]azepan-4-yl]pentan-1-one
CID 155263454
[1-[(2E,4Z)-hexa-2,4-dien-3-yl]-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]-(3-hydroxypyrrolidin-1-yl)methanone
CID 155263453
N-(2-aminoethyl)-7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 144766983
3-ethyl-7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[4,3-c]pyrazole
CID 142730350
7-methoxy-8-(2-methylprop-1-enyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1-thiophen-3-yl-N-(trideuteriomethyl)-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 121368642
cyclobutyl-[4-[8-(5-hydroxy-3-pyridinyl)-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methanone
CID 171508101
1-[5-[8-(4-ethylidenecyclohexa-1,5-dien-1-yl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-3,4,7,8-tetrahydro-2H-azocin-1-yl]ethanone
CID 123802464
[2-(methoxymethyl)-2-(2-methylpropyl)pyrrolidin-1-yl]-[7-methoxy-8-(1-methylpyrazol-3-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-3-yl]methanone
CID 118615575
4-[1-(3,5-difluorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]-5-fluoropyridine-2-carboxamide
CID 118615745
4-[[3-amino-2-[3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazol-8-yl]prop-2-enylidene]amino]butan-2-one
CID 174012637
tert-butyl (4R)-4-amino-5-[3-[[5-[3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]oxy]propylamino]-5-oxopentanoate
CID 171507687

Frequently Asked Questions

What is the IUPAC name of (4-aminoazepan-1-yl)-[1-cyclohepta-1,6-dien-1-yl-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?
The IUPAC name of (4-aminoazepan-1-yl)-[1-cyclohepta-1,6-dien-1-yl-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone (CID 155263651) is (4-aminoazepan-1-yl)-[1-cyclohepta-1,6-dien-1-yl-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone.
What is the SMILES notation for (4-aminoazepan-1-yl)-[1-cyclohepta-1,6-dien-1-yl-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?
The canonical SMILES for (4-aminoazepan-1-yl)-[1-cyclohepta-1,6-dien-1-yl-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone is COc1cc2c(cc1C=C(C)C)-c1c(c(C(=O)N3CCCC(N)CC3)nn1C1=CCCCC=C1)CO2.
What is the InChIKey of (4-aminoazepan-1-yl)-[1-cyclohepta-1,6-dien-1-yl-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?
The InChIKey is SSSKFYMYJYFNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-19(2)15-20-16-23-26(17-25(20)35-3)36-18-24-27(29(34)32-13-8-9-21(30)12-14-32)31-33(28(23)24)22-10-6-4-5-7-11-22/h6,10-11,15-17,21H,4-5,7-9,12-14,18,30H2,1-3H3.
What are the key properties of (4-aminoazepan-1-yl)-[1-cyclohepta-1,6-dien-1-yl-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone?
(4-aminoazepan-1-yl)-[1-cyclohepta-1,6-dien-1-yl-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone has a molecular weight of 488.63 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminoazepan-1-yl)-[1-cyclohepta-1,6-dien-1-yl-7-methoxy-8-(2-methylprop-1-enyl)-4H-chromeno[3,4-d]pyrazol-3-yl]methanone is sourced from PubChem (CID 155263651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).