[methyl-[4-[[methyl-[2-methyl-6-[4-[7-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-3-(methylideneamino)-4-pyridinyl]amino]methyl]phenyl]sulfanylphosphanyl]formonitrile

C35H45N6PS — CID 170128124

IUPAC[methyl-[4-[[methyl-[2-methyl-6-[4-[7-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-3-(methylideneamino)-4-pyridinyl]amino]methyl]phenyl]sulfanylphosphanyl]formonitrile
SMILESC=Nc1c(N(C)Cc2ccc(SP(C)C#N)cc2)cc(-c2ccc(N3CC4(CCN(CC(C)CC)CC4)C3)cc2)nc1C
InChIInChI=1S/C35H45N6PS/c1-7-26(2)21-40-18-16-35(17-19-40)23-41(24-35)30-12-10-29(11-13-30)32-20-33(34(37-4)27(3)38-32)39(5)22-28-8-14-31(15-9-28)43-42(6)25-36/h8-15,20,26H,4,7,16-19,21-24H2,1-3,5-6H3
InChIKeyYJADAZCIRDMGSP-UHFFFAOYSA-N
MW612.83 g/mol
LogP8.57
Rot. Bonds11

About [methyl-[4-[[methyl-[2-methyl-6-[4-[7-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-3-(methylideneamino)-4-pyridinyl]amino]methyl]phenyl]sulfanylphosphanyl]formonitrile

[methyl-[4-[[methyl-[2-methyl-6-[4-[7-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-3-(methylideneamino)-4-pyridinyl]amino]methyl]phenyl]sulfanylphosphanyl]formonitrile (PubChem CID 170128124) has the molecular formula C35H45N6PS and a molecular weight of 612.83 g/mol. Its IUPAC name is [methyl-[4-[[methyl-[2-methyl-6-[4-[7-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-3-(methylideneamino)-4-pyridinyl]amino]methyl]phenyl]sulfanylphosphanyl]formonitrile.

Molecular Properties

Compound Name[methyl-[4-[[methyl-[2-methyl-6-[4-[7-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-3-(methylideneamino)-4-pyridinyl]amino]methyl]phenyl]sulfanylphosphanyl]formonitrile
PubChem CID170128124
Molecular FormulaC35H45N6PS
Molecular Weight612.83 g/mol
Exact Mass612.32
IUPAC Name[methyl-[4-[[methyl-[2-methyl-6-[4-[7-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-3-(methylideneamino)-4-pyridinyl]amino]methyl]phenyl]sulfanylphosphanyl]formonitrile
SMILESC=Nc1c(N(C)Cc2ccc(SP(C)C#N)cc2)cc(-c2ccc(N3CC4(CCN(CC(C)CC)CC4)C3)cc2)nc1C
InChIInChI=1S/C35H45N6PS/c1-7-26(2)21-40-18-16-35(17-19-40)23-41(24-35)30-12-10-29(11-13-30)32-20-33(34(37-4)27(3)38-32)39(5)22-28-8-14-31(15-9-28)43-42(6)25-36/h8-15,20,26H,4,7,16-19,21-24H2,1-3,5-6H3
InChIKeyYJADAZCIRDMGSP-UHFFFAOYSA-N
XLogP8.57
TPSA58.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.83
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [methyl-[4-[[methyl-[2-methyl-6-[4-[7-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-3-(methylideneamino)-4-pyridinyl]amino]methyl]phenyl]sulfanylphosphanyl]formonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of [methyl-[4-[[methyl-[2-methyl-6-[4-[7-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-3-(methylideneamino)-4-pyridinyl]amino]methyl]phenyl]sulfanylphosphanyl]formonitrile?
The IUPAC name of [methyl-[4-[[methyl-[2-methyl-6-[4-[7-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-3-(methylideneamino)-4-pyridinyl]amino]methyl]phenyl]sulfanylphosphanyl]formonitrile (CID 170128124) is [methyl-[4-[[methyl-[2-methyl-6-[4-[7-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-3-(methylideneamino)-4-pyridinyl]amino]methyl]phenyl]sulfanylphosphanyl]formonitrile.
What is the SMILES notation for [methyl-[4-[[methyl-[2-methyl-6-[4-[7-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-3-(methylideneamino)-4-pyridinyl]amino]methyl]phenyl]sulfanylphosphanyl]formonitrile?
The canonical SMILES for [methyl-[4-[[methyl-[2-methyl-6-[4-[7-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-3-(methylideneamino)-4-pyridinyl]amino]methyl]phenyl]sulfanylphosphanyl]formonitrile is C=Nc1c(N(C)Cc2ccc(SP(C)C#N)cc2)cc(-c2ccc(N3CC4(CCN(CC(C)CC)CC4)C3)cc2)nc1C.
What is the InChIKey of [methyl-[4-[[methyl-[2-methyl-6-[4-[7-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-3-(methylideneamino)-4-pyridinyl]amino]methyl]phenyl]sulfanylphosphanyl]formonitrile?
The InChIKey is YJADAZCIRDMGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N6PS/c1-7-26(2)21-40-18-16-35(17-19-40)23-41(24-35)30-12-10-29(11-13-30)32-20-33(34(37-4)27(3)38-32)39(5)22-28-8-14-31(15-9-28)43-42(6)25-36/h8-15,20,26H,4,7,16-19,21-24H2,1-3,5-6H3.
What are the key properties of [methyl-[4-[[methyl-[2-methyl-6-[4-[7-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-3-(methylideneamino)-4-pyridinyl]amino]methyl]phenyl]sulfanylphosphanyl]formonitrile?
[methyl-[4-[[methyl-[2-methyl-6-[4-[7-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-3-(methylideneamino)-4-pyridinyl]amino]methyl]phenyl]sulfanylphosphanyl]formonitrile has a molecular weight of 612.83 g/mol, XLogP of 8.57, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[4-[[methyl-[2-methyl-6-[4-[7-(2-methylbutyl)-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]-3-(methylideneamino)-4-pyridinyl]amino]methyl]phenyl]sulfanylphosphanyl]formonitrile is sourced from PubChem (CID 170128124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).