(1E,6Z,8E)-8-chloro-2-N-(4-methyl-5-piperidin-4-yl-2-propan-2-yloxyphenyl)-9-N-(2-propan-2-ylsulfonylphenyl)-4,5-dihydro-3H-azonine-2,9-diamine

C32H43ClN4O3S — CID 143694807

IUPAC(1E,6Z,8E)-8-chloro-2-N-(4-methyl-5-piperidin-4-yl-2-propan-2-yloxyphenyl)-9-N-(2-propan-2-ylsulfonylphenyl)-4,5-dihydro-3H-azonine-2,9-diamine
SMILESCc1cc(OC(C)C)c(N/C2=N/C(Nc3ccccc3S(=O)(=O)C(C)C)=C(Cl)\C=C/CCC2)cc1C1CCNCC1
InChIInChI=1S/C32H43ClN4O3S/c1-21(2)40-29-19-23(5)25(24-15-17-34-18-16-24)20-28(29)35-31-14-8-6-7-11-26(33)32(37-31)36-27-12-9-10-13-30(27)41(38,39)22(3)4/h7,9-13,19-22,24,34,36H,6,8,14-18H2,1-5H3,(H,35,37)/b11-7-,32-26+
InChIKeyQMRGRRIXOPMAPL-XIJJOPRXSA-N
MW599.24 g/mol
LogP7.50
Rot. Bonds8

About (1E,6Z,8E)-8-chloro-2-N-(4-methyl-5-piperidin-4-yl-2-propan-2-yloxyphenyl)-9-N-(2-propan-2-ylsulfonylphenyl)-4,5-dihydro-3H-azonine-2,9-diamine

(1E,6Z,8E)-8-chloro-2-N-(4-methyl-5-piperidin-4-yl-2-propan-2-yloxyphenyl)-9-N-(2-propan-2-ylsulfonylphenyl)-4,5-dihydro-3H-azonine-2,9-diamine (PubChem CID 143694807) has the molecular formula C32H43ClN4O3S and a molecular weight of 599.24 g/mol. Its IUPAC name is (1E,6Z,8E)-8-chloro-2-N-(4-methyl-5-piperidin-4-yl-2-propan-2-yloxyphenyl)-9-N-(2-propan-2-ylsulfonylphenyl)-4,5-dihydro-3H-azonine-2,9-diamine.

Molecular Properties

Compound Name(1E,6Z,8E)-8-chloro-2-N-(4-methyl-5-piperidin-4-yl-2-propan-2-yloxyphenyl)-9-N-(2-propan-2-ylsulfonylphenyl)-4,5-dihydro-3H-azonine-2,9-diamine
PubChem CID143694807
Molecular FormulaC32H43ClN4O3S
Molecular Weight599.24 g/mol
Exact Mass598.27
IUPAC Name(1E,6Z,8E)-8-chloro-2-N-(4-methyl-5-piperidin-4-yl-2-propan-2-yloxyphenyl)-9-N-(2-propan-2-ylsulfonylphenyl)-4,5-dihydro-3H-azonine-2,9-diamine
SMILESCc1cc(OC(C)C)c(N/C2=N/C(Nc3ccccc3S(=O)(=O)C(C)C)=C(Cl)\C=C/CCC2)cc1C1CCNCC1
InChIInChI=1S/C32H43ClN4O3S/c1-21(2)40-29-19-23(5)25(24-15-17-34-18-16-24)20-28(29)35-31-14-8-6-7-11-26(33)32(37-31)36-27-12-9-10-13-30(27)41(38,39)22(3)4/h7,9-13,19-22,24,34,36H,6,8,14-18H2,1-5H3,(H,35,37)/b11-7-,32-26+
InChIKeyQMRGRRIXOPMAPL-XIJJOPRXSA-N
XLogP7.50
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.24
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1E,6Z,8E)-8-chloro-2-N-(4-methyl-5-piperidin-4-yl-2-propan-2-yloxyphenyl)-9-N-(2-propan-2-ylsulfonylphenyl)-4,5-dihydro-3H-azonine-2,9-diamine?
The IUPAC name of (1E,6Z,8E)-8-chloro-2-N-(4-methyl-5-piperidin-4-yl-2-propan-2-yloxyphenyl)-9-N-(2-propan-2-ylsulfonylphenyl)-4,5-dihydro-3H-azonine-2,9-diamine (CID 143694807) is (1E,6Z,8E)-8-chloro-2-N-(4-methyl-5-piperidin-4-yl-2-propan-2-yloxyphenyl)-9-N-(2-propan-2-ylsulfonylphenyl)-4,5-dihydro-3H-azonine-2,9-diamine.
What is the SMILES notation for (1E,6Z,8E)-8-chloro-2-N-(4-methyl-5-piperidin-4-yl-2-propan-2-yloxyphenyl)-9-N-(2-propan-2-ylsulfonylphenyl)-4,5-dihydro-3H-azonine-2,9-diamine?
The canonical SMILES for (1E,6Z,8E)-8-chloro-2-N-(4-methyl-5-piperidin-4-yl-2-propan-2-yloxyphenyl)-9-N-(2-propan-2-ylsulfonylphenyl)-4,5-dihydro-3H-azonine-2,9-diamine is Cc1cc(OC(C)C)c(N/C2=N/C(Nc3ccccc3S(=O)(=O)C(C)C)=C(Cl)\C=C/CCC2)cc1C1CCNCC1.
What is the InChIKey of (1E,6Z,8E)-8-chloro-2-N-(4-methyl-5-piperidin-4-yl-2-propan-2-yloxyphenyl)-9-N-(2-propan-2-ylsulfonylphenyl)-4,5-dihydro-3H-azonine-2,9-diamine?
The InChIKey is QMRGRRIXOPMAPL-XIJJOPRXSA-N. The full InChI is InChI=1S/C32H43ClN4O3S/c1-21(2)40-29-19-23(5)25(24-15-17-34-18-16-24)20-28(29)35-31-14-8-6-7-11-26(33)32(37-31)36-27-12-9-10-13-30(27)41(38,39)22(3)4/h7,9-13,19-22,24,34,36H,6,8,14-18H2,1-5H3,(H,35,37)/b11-7-,32-26+.
What are the key properties of (1E,6Z,8E)-8-chloro-2-N-(4-methyl-5-piperidin-4-yl-2-propan-2-yloxyphenyl)-9-N-(2-propan-2-ylsulfonylphenyl)-4,5-dihydro-3H-azonine-2,9-diamine?
(1E,6Z,8E)-8-chloro-2-N-(4-methyl-5-piperidin-4-yl-2-propan-2-yloxyphenyl)-9-N-(2-propan-2-ylsulfonylphenyl)-4,5-dihydro-3H-azonine-2,9-diamine has a molecular weight of 599.24 g/mol, XLogP of 7.50, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6Z,8E)-8-chloro-2-N-(4-methyl-5-piperidin-4-yl-2-propan-2-yloxyphenyl)-9-N-(2-propan-2-ylsulfonylphenyl)-4,5-dihydro-3H-azonine-2,9-diamine is sourced from PubChem (CID 143694807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).