azetidin-1-yl-[(4S)-1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]azepan-4-yl]methanone

C30H34N4O4S — CID 87056265

IUPACazetidin-1-yl-[(4S)-1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]azepan-4-yl]methanone
SMILESCOc1cc2c(cc1C=C(C)C)-c1c(c(C(=O)N3CCC[C@H](C(=O)N4CCC4)CC3)nn1-c1ccsc1)CO2
InChIInChI=1S/C30H34N4O4S/c1-19(2)14-21-15-23-26(16-25(21)37-3)38-17-24-27(31-34(28(23)24)22-8-13-39-18-22)30(36)33-9-4-6-20(7-12-33)29(35)32-10-5-11-32/h8,13-16,18,20H,4-7,9-12,17H2,1-3H3/t20-/m0/s1
InChIKeyDSDYTRNGVPUNKC-FQEVSTJZSA-N
MW546.69 g/mol
LogP5.40
Rot. Bonds5

About azetidin-1-yl-[(4S)-1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]azepan-4-yl]methanone

azetidin-1-yl-[(4S)-1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]azepan-4-yl]methanone (PubChem CID 87056265) has the molecular formula C30H34N4O4S and a molecular weight of 546.69 g/mol. Its IUPAC name is azetidin-1-yl-[(4S)-1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]azepan-4-yl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[(4S)-1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]azepan-4-yl]methanone
PubChem CID87056265
Molecular FormulaC30H34N4O4S
Molecular Weight546.69 g/mol
Exact Mass546.23
IUPAC Nameazetidin-1-yl-[(4S)-1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]azepan-4-yl]methanone
SMILESCOc1cc2c(cc1C=C(C)C)-c1c(c(C(=O)N3CCC[C@H](C(=O)N4CCC4)CC3)nn1-c1ccsc1)CO2
InChIInChI=1S/C30H34N4O4S/c1-19(2)14-21-15-23-26(16-25(21)37-3)38-17-24-27(31-34(28(23)24)22-8-13-39-18-22)30(36)33-9-4-6-20(7-12-33)29(35)32-10-5-11-32/h8,13-16,18,20H,4-7,9-12,17H2,1-3H3/t20-/m0/s1
InChIKeyDSDYTRNGVPUNKC-FQEVSTJZSA-N
XLogP5.40
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[(4S)-1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]azepan-4-yl]methanone?
The IUPAC name of azetidin-1-yl-[(4S)-1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]azepan-4-yl]methanone (CID 87056265) is azetidin-1-yl-[(4S)-1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]azepan-4-yl]methanone.
What is the SMILES notation for azetidin-1-yl-[(4S)-1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]azepan-4-yl]methanone?
The canonical SMILES for azetidin-1-yl-[(4S)-1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]azepan-4-yl]methanone is COc1cc2c(cc1C=C(C)C)-c1c(c(C(=O)N3CCC[C@H](C(=O)N4CCC4)CC3)nn1-c1ccsc1)CO2.
What is the InChIKey of azetidin-1-yl-[(4S)-1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]azepan-4-yl]methanone?
The InChIKey is DSDYTRNGVPUNKC-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H34N4O4S/c1-19(2)14-21-15-23-26(16-25(21)37-3)38-17-24-27(31-34(28(23)24)22-8-13-39-18-22)30(36)33-9-4-6-20(7-12-33)29(35)32-10-5-11-32/h8,13-16,18,20H,4-7,9-12,17H2,1-3H3/t20-/m0/s1.
What are the key properties of azetidin-1-yl-[(4S)-1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]azepan-4-yl]methanone?
azetidin-1-yl-[(4S)-1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]azepan-4-yl]methanone has a molecular weight of 546.69 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[(4S)-1-[7-methoxy-8-(2-methylprop-1-enyl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]azepan-4-yl]methanone is sourced from PubChem (CID 87056265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).