2-[6'-[1-[[4-[(Z)-1-amino-2-hydrazinylethenyl]cyclohexyl]methyl]piperidin-4-yl]-2'-methyliminospiro[cyclohexane-1,3'-indole]-1'-yl]-6-chlorobenzaldehyde

C35H47ClN6O — CID 171105134

IUPAC2-[6'-[1-[[4-[(Z)-1-amino-2-hydrazinylethenyl]cyclohexyl]methyl]piperidin-4-yl]-2'-methyliminospiro[cyclohexane-1,3'-indole]-1'-yl]-6-chlorobenzaldehyde
SMILESC/N=C1/N(c2cccc(Cl)c2C=O)c2cc(C3CCN(CC4CCC(/C(N)=C/NN)CC4)CC3)ccc2C12CCCCC2
InChIInChI=1S/C35H47ClN6O/c1-39-34-35(16-3-2-4-17-35)29-13-12-27(20-33(29)42(34)32-7-5-6-30(36)28(32)23-43)25-14-18-41(19-15-25)22-24-8-10-26(11-9-24)31(37)21-40-38/h5-7,12-13,20-21,23-26,40H,2-4,8-11,14-19,22,37-38H2,1H3/b31-21-,39-34+
InChIKeyDRQFHGNROKVREU-AJQNZDRKSA-N
MW603.26 g/mol
LogP6.78
Rot. Bonds7

About 2-[6'-[1-[[4-[(Z)-1-amino-2-hydrazinylethenyl]cyclohexyl]methyl]piperidin-4-yl]-2'-methyliminospiro[cyclohexane-1,3'-indole]-1'-yl]-6-chlorobenzaldehyde

2-[6'-[1-[[4-[(Z)-1-amino-2-hydrazinylethenyl]cyclohexyl]methyl]piperidin-4-yl]-2'-methyliminospiro[cyclohexane-1,3'-indole]-1'-yl]-6-chlorobenzaldehyde (PubChem CID 171105134) has the molecular formula C35H47ClN6O and a molecular weight of 603.26 g/mol. Its IUPAC name is 2-[6'-[1-[[4-[(Z)-1-amino-2-hydrazinylethenyl]cyclohexyl]methyl]piperidin-4-yl]-2'-methyliminospiro[cyclohexane-1,3'-indole]-1'-yl]-6-chlorobenzaldehyde.

Molecular Properties

Compound Name2-[6'-[1-[[4-[(Z)-1-amino-2-hydrazinylethenyl]cyclohexyl]methyl]piperidin-4-yl]-2'-methyliminospiro[cyclohexane-1,3'-indole]-1'-yl]-6-chlorobenzaldehyde
PubChem CID171105134
Molecular FormulaC35H47ClN6O
Molecular Weight603.26 g/mol
Exact Mass602.35
IUPAC Name2-[6'-[1-[[4-[(Z)-1-amino-2-hydrazinylethenyl]cyclohexyl]methyl]piperidin-4-yl]-2'-methyliminospiro[cyclohexane-1,3'-indole]-1'-yl]-6-chlorobenzaldehyde
SMILESC/N=C1/N(c2cccc(Cl)c2C=O)c2cc(C3CCN(CC4CCC(/C(N)=C/NN)CC4)CC3)ccc2C12CCCCC2
InChIInChI=1S/C35H47ClN6O/c1-39-34-35(16-3-2-4-17-35)29-13-12-27(20-33(29)42(34)32-7-5-6-30(36)28(32)23-43)25-14-18-41(19-15-25)22-24-8-10-26(11-9-24)31(37)21-40-38/h5-7,12-13,20-21,23-26,40H,2-4,8-11,14-19,22,37-38H2,1H3/b31-21-,39-34+
InChIKeyDRQFHGNROKVREU-AJQNZDRKSA-N
XLogP6.78
TPSA99.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.26
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6'-[1-[[4-[(Z)-1-amino-2-hydrazinylethenyl]cyclohexyl]methyl]piperidin-4-yl]-2'-methyliminospiro[cyclohexane-1,3'-indole]-1'-yl]-6-chlorobenzaldehyde?
The IUPAC name of 2-[6'-[1-[[4-[(Z)-1-amino-2-hydrazinylethenyl]cyclohexyl]methyl]piperidin-4-yl]-2'-methyliminospiro[cyclohexane-1,3'-indole]-1'-yl]-6-chlorobenzaldehyde (CID 171105134) is 2-[6'-[1-[[4-[(Z)-1-amino-2-hydrazinylethenyl]cyclohexyl]methyl]piperidin-4-yl]-2'-methyliminospiro[cyclohexane-1,3'-indole]-1'-yl]-6-chlorobenzaldehyde.
What is the SMILES notation for 2-[6'-[1-[[4-[(Z)-1-amino-2-hydrazinylethenyl]cyclohexyl]methyl]piperidin-4-yl]-2'-methyliminospiro[cyclohexane-1,3'-indole]-1'-yl]-6-chlorobenzaldehyde?
The canonical SMILES for 2-[6'-[1-[[4-[(Z)-1-amino-2-hydrazinylethenyl]cyclohexyl]methyl]piperidin-4-yl]-2'-methyliminospiro[cyclohexane-1,3'-indole]-1'-yl]-6-chlorobenzaldehyde is C/N=C1/N(c2cccc(Cl)c2C=O)c2cc(C3CCN(CC4CCC(/C(N)=C/NN)CC4)CC3)ccc2C12CCCCC2.
What is the InChIKey of 2-[6'-[1-[[4-[(Z)-1-amino-2-hydrazinylethenyl]cyclohexyl]methyl]piperidin-4-yl]-2'-methyliminospiro[cyclohexane-1,3'-indole]-1'-yl]-6-chlorobenzaldehyde?
The InChIKey is DRQFHGNROKVREU-AJQNZDRKSA-N. The full InChI is InChI=1S/C35H47ClN6O/c1-39-34-35(16-3-2-4-17-35)29-13-12-27(20-33(29)42(34)32-7-5-6-30(36)28(32)23-43)25-14-18-41(19-15-25)22-24-8-10-26(11-9-24)31(37)21-40-38/h5-7,12-13,20-21,23-26,40H,2-4,8-11,14-19,22,37-38H2,1H3/b31-21-,39-34+.
What are the key properties of 2-[6'-[1-[[4-[(Z)-1-amino-2-hydrazinylethenyl]cyclohexyl]methyl]piperidin-4-yl]-2'-methyliminospiro[cyclohexane-1,3'-indole]-1'-yl]-6-chlorobenzaldehyde?
2-[6'-[1-[[4-[(Z)-1-amino-2-hydrazinylethenyl]cyclohexyl]methyl]piperidin-4-yl]-2'-methyliminospiro[cyclohexane-1,3'-indole]-1'-yl]-6-chlorobenzaldehyde has a molecular weight of 603.26 g/mol, XLogP of 6.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6'-[1-[[4-[(Z)-1-amino-2-hydrazinylethenyl]cyclohexyl]methyl]piperidin-4-yl]-2'-methyliminospiro[cyclohexane-1,3'-indole]-1'-yl]-6-chlorobenzaldehyde is sourced from PubChem (CID 171105134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).