2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile

C30H34N6O2 — CID 167037015

IUPAC2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile
SMILESCc1ccc2[nH]ncc2c1-c1c(C#N)c(N2CCC3(CN(C(=O)/C=C/CO)C3)C2)nc2c1CCC(C)(C)C2
InChIInChI=1S/C30H34N6O2/c1-19-6-7-23-22(15-32-34-23)26(19)27-20-8-9-29(2,3)13-24(20)33-28(21(27)14-31)35-11-10-30(16-35)17-36(18-30)25(38)5-4-12-37/h4-7,15,37H,8-13,16-18H2,1-3H3,(H,32,34)/b5-4+
InChIKeyFRFPSDIDAMRMSR-SNAWJCMRSA-N
MW510.64 g/mol
LogP3.91
Rot. Bonds4

About 2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile

2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile (PubChem CID 167037015) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile
PubChem CID167037015
Molecular FormulaC30H34N6O2
Molecular Weight510.64 g/mol
Exact Mass510.27
IUPAC Name2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile
SMILESCc1ccc2[nH]ncc2c1-c1c(C#N)c(N2CCC3(CN(C(=O)/C=C/CO)C3)C2)nc2c1CCC(C)(C)C2
InChIInChI=1S/C30H34N6O2/c1-19-6-7-23-22(15-32-34-23)26(19)27-20-8-9-29(2,3)13-24(20)33-28(21(27)14-31)35-11-10-30(16-35)17-36(18-30)25(38)5-4-12-37/h4-7,15,37H,8-13,16-18H2,1-3H3,(H,32,34)/b5-4+
InChIKeyFRFPSDIDAMRMSR-SNAWJCMRSA-N
XLogP3.91
TPSA109.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.64
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile?
The IUPAC name of 2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile (CID 167037015) is 2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile?
The canonical SMILES for 2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile is Cc1ccc2[nH]ncc2c1-c1c(C#N)c(N2CCC3(CN(C(=O)/C=C/CO)C3)C2)nc2c1CCC(C)(C)C2.
What is the InChIKey of 2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile?
The InChIKey is FRFPSDIDAMRMSR-SNAWJCMRSA-N. The full InChI is InChI=1S/C30H34N6O2/c1-19-6-7-23-22(15-32-34-23)26(19)27-20-8-9-29(2,3)13-24(20)33-28(21(27)14-31)35-11-10-30(16-35)17-36(18-30)25(38)5-4-12-37/h4-7,15,37H,8-13,16-18H2,1-3H3,(H,32,34)/b5-4+.
What are the key properties of 2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile?
2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile has a molecular weight of 510.64 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-4-hydroxybut-2-enoyl]-2,7-diazaspiro[3.4]octan-7-yl]-7,7-dimethyl-4-(5-methyl-1H-indazol-4-yl)-6,8-dihydro-5H-quinoline-3-carbonitrile is sourced from PubChem (CID 167037015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).