1-[3-[2-[6-fluoro-13-(4-methylpiperazine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile

C32H38FN9O — CID 70318517

IUPAC1-[3-[2-[6-fluoro-13-(4-methylpiperazine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile
SMILESC=C(CNCCC1(c2nn[nH]n2)c2ccc(F)cc2CCc2cc(C(=O)N3CCN(C)CC3)ccc21)N1CCCC1C#N
InChIInChI=1S/C32H38FN9O/c1-22(42-13-3-4-27(42)20-34)21-35-12-11-32(31-36-38-39-37-31)28-9-7-25(30(43)41-16-14-40(2)15-17-41)18-23(28)5-6-24-19-26(33)8-10-29(24)32/h7-10,18-19,27,35H,1,3-6,11-17,21H2,2H3,(H,36,37,38,39)
InChIKeyYKVXRKQVDYHJTN-UHFFFAOYSA-N
MW583.72 g/mol
LogP2.64
Rot. Bonds8

About 1-[3-[2-[6-fluoro-13-(4-methylpiperazine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile

1-[3-[2-[6-fluoro-13-(4-methylpiperazine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile (PubChem CID 70318517) has the molecular formula C32H38FN9O and a molecular weight of 583.72 g/mol. Its IUPAC name is 1-[3-[2-[6-fluoro-13-(4-methylpiperazine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-[3-[2-[6-fluoro-13-(4-methylpiperazine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile
PubChem CID70318517
Molecular FormulaC32H38FN9O
Molecular Weight583.72 g/mol
Exact Mass583.32
IUPAC Name1-[3-[2-[6-fluoro-13-(4-methylpiperazine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile
SMILESC=C(CNCCC1(c2nn[nH]n2)c2ccc(F)cc2CCc2cc(C(=O)N3CCN(C)CC3)ccc21)N1CCCC1C#N
InChIInChI=1S/C32H38FN9O/c1-22(42-13-3-4-27(42)20-34)21-35-12-11-32(31-36-38-39-37-31)28-9-7-25(30(43)41-16-14-40(2)15-17-41)18-23(28)5-6-24-19-26(33)8-10-29(24)32/h7-10,18-19,27,35H,1,3-6,11-17,21H2,2H3,(H,36,37,38,39)
InChIKeyYKVXRKQVDYHJTN-UHFFFAOYSA-N
XLogP2.64
TPSA117.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.72
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[3-[2-[6-fluoro-13-(4-methylpiperazine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[6-fluoro-13-(4-methylpiperazine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile?
The IUPAC name of 1-[3-[2-[6-fluoro-13-(4-methylpiperazine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile (CID 70318517) is 1-[3-[2-[6-fluoro-13-(4-methylpiperazine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-[3-[2-[6-fluoro-13-(4-methylpiperazine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-[3-[2-[6-fluoro-13-(4-methylpiperazine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile is C=C(CNCCC1(c2nn[nH]n2)c2ccc(F)cc2CCc2cc(C(=O)N3CCN(C)CC3)ccc21)N1CCCC1C#N.
What is the InChIKey of 1-[3-[2-[6-fluoro-13-(4-methylpiperazine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile?
The InChIKey is YKVXRKQVDYHJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN9O/c1-22(42-13-3-4-27(42)20-34)21-35-12-11-32(31-36-38-39-37-31)28-9-7-25(30(43)41-16-14-40(2)15-17-41)18-23(28)5-6-24-19-26(33)8-10-29(24)32/h7-10,18-19,27,35H,1,3-6,11-17,21H2,2H3,(H,36,37,38,39).
What are the key properties of 1-[3-[2-[6-fluoro-13-(4-methylpiperazine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile?
1-[3-[2-[6-fluoro-13-(4-methylpiperazine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile has a molecular weight of 583.72 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[6-fluoro-13-(4-methylpiperazine-1-carbonyl)-2-(2H-tetrazol-5-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]ethylamino]prop-1-en-2-yl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 70318517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).