N-[6-[6-[[3-[4-[[(E)-2-chloro-3-(methylideneamino)prop-2-enylidene]amino]piperidin-1-yl]sulfinylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1-methylindazol-3-yl]-3-formamidopropanamide;methanamine

C34H45ClN10O3S — CID 171565632

IUPACN-[6-[6-[[3-[4-[[(E)-2-chloro-3-(methylideneamino)prop-2-enylidene]amino]piperidin-1-yl]sulfinylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1-methylindazol-3-yl]-3-formamidopropanamide;methanamine
SMILESC=N/C=C(Cl)\C=N\C1CCN(S(=O)c2cccc(CN3CC4(C3)CN(c3ccc5c(NC(=O)CCNC=O)nn(C)c5c3)C4)c2)CC1.CN
InChIInChI=1S/C33H40ClN9O3S.CH5N/c1-35-16-25(34)17-37-26-9-12-43(13-10-26)47(46)28-5-3-4-24(14-28)18-41-19-33(20-41)21-42(22-33)27-6-7-29-30(15-27)40(2)39-32(29)38-31(45)8-11-36-23-44;1-2/h3-7,14-17,23,26H,1,8-13,18-22H2,2H3,(H,36,44)(H,38,39,45);2H2,1H3/b25-16+,37-17+;
InChIKeyMEVSQGXSTZTSHC-VDWWDUAESA-N
MW709.32 g/mol
LogP2.88
Rot. Bonds13

About N-[6-[6-[[3-[4-[[(E)-2-chloro-3-(methylideneamino)prop-2-enylidene]amino]piperidin-1-yl]sulfinylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1-methylindazol-3-yl]-3-formamidopropanamide;methanamine

N-[6-[6-[[3-[4-[[(E)-2-chloro-3-(methylideneamino)prop-2-enylidene]amino]piperidin-1-yl]sulfinylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1-methylindazol-3-yl]-3-formamidopropanamide;methanamine (PubChem CID 171565632) has the molecular formula C34H45ClN10O3S and a molecular weight of 709.32 g/mol. Its IUPAC name is N-[6-[6-[[3-[4-[[(E)-2-chloro-3-(methylideneamino)prop-2-enylidene]amino]piperidin-1-yl]sulfinylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1-methylindazol-3-yl]-3-formamidopropanamide;methanamine.

Molecular Properties

Compound NameN-[6-[6-[[3-[4-[[(E)-2-chloro-3-(methylideneamino)prop-2-enylidene]amino]piperidin-1-yl]sulfinylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1-methylindazol-3-yl]-3-formamidopropanamide;methanamine
PubChem CID171565632
Molecular FormulaC34H45ClN10O3S
Molecular Weight709.32 g/mol
Exact Mass708.31
IUPAC NameN-[6-[6-[[3-[4-[[(E)-2-chloro-3-(methylideneamino)prop-2-enylidene]amino]piperidin-1-yl]sulfinylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1-methylindazol-3-yl]-3-formamidopropanamide;methanamine
SMILESC=N/C=C(Cl)\C=N\C1CCN(S(=O)c2cccc(CN3CC4(C3)CN(c3ccc5c(NC(=O)CCNC=O)nn(C)c5c3)C4)c2)CC1.CN
InChIInChI=1S/C33H40ClN9O3S.CH5N/c1-35-16-25(34)17-37-26-9-12-43(13-10-26)47(46)28-5-3-4-24(14-28)18-41-19-33(20-41)21-42(22-33)27-6-7-29-30(15-27)40(2)39-32(29)38-31(45)8-11-36-23-44;1-2/h3-7,14-17,23,26H,1,8-13,18-22H2,2H3,(H,36,44)(H,38,39,45);2H2,1H3/b25-16+,37-17+;
InChIKeyMEVSQGXSTZTSHC-VDWWDUAESA-N
XLogP2.88
TPSA153.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500709.32
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[6-[6-[[3-[4-[[(E)-2-chloro-3-(methylideneamino)prop-2-enylidene]amino]piperidin-1-yl]sulfinylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1-methylindazol-3-yl]-3-formamidopropanamide;methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[6-[6-[[3-[4-[[(E)-2-chloro-3-(methylideneamino)prop-2-enylidene]amino]piperidin-1-yl]sulfinylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1-methylindazol-3-yl]-3-formamidopropanamide;methanamine?
The IUPAC name of N-[6-[6-[[3-[4-[[(E)-2-chloro-3-(methylideneamino)prop-2-enylidene]amino]piperidin-1-yl]sulfinylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1-methylindazol-3-yl]-3-formamidopropanamide;methanamine (CID 171565632) is N-[6-[6-[[3-[4-[[(E)-2-chloro-3-(methylideneamino)prop-2-enylidene]amino]piperidin-1-yl]sulfinylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1-methylindazol-3-yl]-3-formamidopropanamide;methanamine.
What is the SMILES notation for N-[6-[6-[[3-[4-[[(E)-2-chloro-3-(methylideneamino)prop-2-enylidene]amino]piperidin-1-yl]sulfinylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1-methylindazol-3-yl]-3-formamidopropanamide;methanamine?
The canonical SMILES for N-[6-[6-[[3-[4-[[(E)-2-chloro-3-(methylideneamino)prop-2-enylidene]amino]piperidin-1-yl]sulfinylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1-methylindazol-3-yl]-3-formamidopropanamide;methanamine is C=N/C=C(Cl)\C=N\C1CCN(S(=O)c2cccc(CN3CC4(C3)CN(c3ccc5c(NC(=O)CCNC=O)nn(C)c5c3)C4)c2)CC1.CN.
What is the InChIKey of N-[6-[6-[[3-[4-[[(E)-2-chloro-3-(methylideneamino)prop-2-enylidene]amino]piperidin-1-yl]sulfinylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1-methylindazol-3-yl]-3-formamidopropanamide;methanamine?
The InChIKey is MEVSQGXSTZTSHC-VDWWDUAESA-N. The full InChI is InChI=1S/C33H40ClN9O3S.CH5N/c1-35-16-25(34)17-37-26-9-12-43(13-10-26)47(46)28-5-3-4-24(14-28)18-41-19-33(20-41)21-42(22-33)27-6-7-29-30(15-27)40(2)39-32(29)38-31(45)8-11-36-23-44;1-2/h3-7,14-17,23,26H,1,8-13,18-22H2,2H3,(H,36,44)(H,38,39,45);2H2,1H3/b25-16+,37-17+;.
What are the key properties of N-[6-[6-[[3-[4-[[(E)-2-chloro-3-(methylideneamino)prop-2-enylidene]amino]piperidin-1-yl]sulfinylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1-methylindazol-3-yl]-3-formamidopropanamide;methanamine?
N-[6-[6-[[3-[4-[[(E)-2-chloro-3-(methylideneamino)prop-2-enylidene]amino]piperidin-1-yl]sulfinylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1-methylindazol-3-yl]-3-formamidopropanamide;methanamine has a molecular weight of 709.32 g/mol, XLogP of 2.88, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[6-[[3-[4-[[(E)-2-chloro-3-(methylideneamino)prop-2-enylidene]amino]piperidin-1-yl]sulfinylphenyl]methyl]-2,6-diazaspiro[3.3]heptan-2-yl]-1-methylindazol-3-yl]-3-formamidopropanamide;methanamine is sourced from PubChem (CID 171565632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).