(2S,3R,10bR)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide

C27H21N5O2 — CID 92508661

IUPAC(2S,3R,10bR)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide
SMILESCOc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)N3N=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1
InChIInChI=1S/C27H21N5O2/c1-34-21-13-11-18(12-14-21)23-24(26(33)31-20-8-3-2-4-9-20)32-25(27(23,16-28)17-29)22-10-6-5-7-19(22)15-30-32/h2-15,23-25H,1H3,(H,31,33)/t23-,24-,25-/m1/s1
InChIKeyLSGZBRFLYHCHTI-UBFVSLLYSA-N
MW447.50 g/mol
LogP4.22
Rot. Bonds4

About (2S,3R,10bR)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide

(2S,3R,10bR)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide (PubChem CID 92508661) has the molecular formula C27H21N5O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is (2S,3R,10bR)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide.

Molecular Properties

Compound Name(2S,3R,10bR)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide
PubChem CID92508661
Molecular FormulaC27H21N5O2
Molecular Weight447.50 g/mol
Exact Mass447.17
IUPAC Name(2S,3R,10bR)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide
SMILESCOc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)N3N=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1
InChIInChI=1S/C27H21N5O2/c1-34-21-13-11-18(12-14-21)23-24(26(33)31-20-8-3-2-4-9-20)32-25(27(23,16-28)17-29)22-10-6-5-7-19(22)15-30-32/h2-15,23-25H,1H3,(H,31,33)/t23-,24-,25-/m1/s1
InChIKeyLSGZBRFLYHCHTI-UBFVSLLYSA-N
XLogP4.22
TPSA101.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,3R,10bR)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,10bR)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide?
The IUPAC name of (2S,3R,10bR)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide (CID 92508661) is (2S,3R,10bR)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide.
What is the SMILES notation for (2S,3R,10bR)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide?
The canonical SMILES for (2S,3R,10bR)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide is COc1ccc([C@@H]2[C@H](C(=O)Nc3ccccc3)N3N=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1.
What is the InChIKey of (2S,3R,10bR)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide?
The InChIKey is LSGZBRFLYHCHTI-UBFVSLLYSA-N. The full InChI is InChI=1S/C27H21N5O2/c1-34-21-13-11-18(12-14-21)23-24(26(33)31-20-8-3-2-4-9-20)32-25(27(23,16-28)17-29)22-10-6-5-7-19(22)15-30-32/h2-15,23-25H,1H3,(H,31,33)/t23-,24-,25-/m1/s1.
What are the key properties of (2S,3R,10bR)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide?
(2S,3R,10bR)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide has a molecular weight of 447.50 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,10bR)-1,1-dicyano-2-(4-methoxyphenyl)-N-phenyl-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine-3-carboxamide is sourced from PubChem (CID 92508661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).