(Z)-3-anilino-N-(2-hydroxyethyl)-3-[1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxy-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-N-methylprop-2-enimidamide

C37H45N5O4 — CID 137294001

IUPAC(Z)-3-anilino-N-(2-hydroxyethyl)-3-[1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxy-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-N-methylprop-2-enimidamide
SMILES[H]/N=C(/C=C(\Nc1ccccc1)c1cc(OC2CCN(C)CC2)c2c(c1)C1(CCC1)C(=O)N2Cc1ccc(OC)cc1)N(C)CCO
InChIInChI=1S/C37H45N5O4/c1-40-18-14-30(15-19-40)46-33-23-27(32(24-34(38)41(2)20-21-43)39-28-8-5-4-6-9-28)22-31-35(33)42(36(44)37(31)16-7-17-37)25-26-10-12-29(45-3)13-11-26/h4-6,8-13,22-24,30,38-39,43H,7,14-21,25H2,1-3H3/b32-24-,38-34-
InChIKeyMERCNQWLJPRTMG-SMYVYDAWSA-N
MW623.80 g/mol
LogP5.49
Rot. Bonds11

About (Z)-3-anilino-N-(2-hydroxyethyl)-3-[1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxy-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-N-methylprop-2-enimidamide

(Z)-3-anilino-N-(2-hydroxyethyl)-3-[1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxy-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-N-methylprop-2-enimidamide (PubChem CID 137294001) has the molecular formula C37H45N5O4 and a molecular weight of 623.80 g/mol. Its IUPAC name is (Z)-3-anilino-N-(2-hydroxyethyl)-3-[1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxy-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-N-methylprop-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-anilino-N-(2-hydroxyethyl)-3-[1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxy-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-N-methylprop-2-enimidamide
PubChem CID137294001
Molecular FormulaC37H45N5O4
Molecular Weight623.80 g/mol
Exact Mass623.35
IUPAC Name(Z)-3-anilino-N-(2-hydroxyethyl)-3-[1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxy-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-N-methylprop-2-enimidamide
SMILES[H]/N=C(/C=C(\Nc1ccccc1)c1cc(OC2CCN(C)CC2)c2c(c1)C1(CCC1)C(=O)N2Cc1ccc(OC)cc1)N(C)CCO
InChIInChI=1S/C37H45N5O4/c1-40-18-14-30(15-19-40)46-33-23-27(32(24-34(38)41(2)20-21-43)39-28-8-5-4-6-9-28)22-31-35(33)42(36(44)37(31)16-7-17-37)25-26-10-12-29(45-3)13-11-26/h4-6,8-13,22-24,30,38-39,43H,7,14-21,25H2,1-3H3/b32-24-,38-34-
InChIKeyMERCNQWLJPRTMG-SMYVYDAWSA-N
XLogP5.49
TPSA101.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.80
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5'-(2-benzylpyrazol-3-yl)-1'-[(4-methoxyphenyl)methyl]-7'-[(1-methylpiperidin-4-yl)amino]spiro[cyclobutane-1,3'-indole]-2'-one
CID 135123739
N-[7'-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-methoxybenzenesulfonamide
CID 140882894
N-[7'-(1-acetylpiperidin-4-yl)oxy-1'-[(4-methoxyphenyl)methyl]-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-2-methoxybenzenesulfonamide;N-[7-(1-acetylpiperidin-4-yl)oxy-2-oxospiro[1H-indene-3,1'-cyclobutane]-5-yl]-2-methoxybenzenesulfonamide;2-methoxy-N-[1'-[(4-methoxyphenyl)methyl]-2'-oxo-7'-piperidin-4-yloxyspiro[cyclobutane-1,3'-indole]-5'-yl]benzenesulfonamide
CID 159847260
5'-[C-(2-aminoethenyl)-N-phenylcarbonimidoyl]-7'-hydroxy-1'-[(4-methoxyphenyl)methyl]spiro[cyclobutane-1,3'-indole]-2'-one
CID 147253905
5'-[(Z)-1-amino-3-iminoprop-1-enyl]-1'-[(4-methoxyphenyl)methyl]-7'-nitrospiro[cyclobutane-1,3'-indole]-2'-one
CID 142375553
1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-3-phenylurea
CID 50875367
7'-bromo-1'-[(4-methoxyphenyl)methyl]-5'-[(E)-3-methylsulfanyl-3-morpholin-4-ylprop-2-enoyl]spiro[cyclobutane-1,3'-indole]-2'-one
CID 135123745
1'-[(4-methoxyphenyl)methyl]-7'-[(6-nitro-3-pyridinyl)oxy]-5'-(2-phenylpyrazol-3-yl)spiro[cyclobutane-1,3'-indole]-2'-one
CID 135123281
5'-[2-(2,4-difluorophenyl)pyrazol-3-yl]-1'-[(4-methoxyphenyl)methyl]-7'-(4-methylpiperazin-1-yl)spiro[cyclobutane-1,3'-indole]-2'-one
CID 135122956
2-(1-benzylpiperidin-4-yl)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]acetamide
CID 131948813
N-[4-[[(3S,3'R,4'S,5'S)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5-[(4-methoxybenzoyl)amino]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
CID 23958270
N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-4-(piperidin-1-ylmethyl)benzamide
CID 53277962

Frequently Asked Questions

What is the IUPAC name of (Z)-3-anilino-N-(2-hydroxyethyl)-3-[1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxy-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-N-methylprop-2-enimidamide?
The IUPAC name of (Z)-3-anilino-N-(2-hydroxyethyl)-3-[1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxy-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-N-methylprop-2-enimidamide (CID 137294001) is (Z)-3-anilino-N-(2-hydroxyethyl)-3-[1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxy-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-N-methylprop-2-enimidamide.
What is the SMILES notation for (Z)-3-anilino-N-(2-hydroxyethyl)-3-[1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxy-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-N-methylprop-2-enimidamide?
The canonical SMILES for (Z)-3-anilino-N-(2-hydroxyethyl)-3-[1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxy-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-N-methylprop-2-enimidamide is [H]/N=C(/C=C(\Nc1ccccc1)c1cc(OC2CCN(C)CC2)c2c(c1)C1(CCC1)C(=O)N2Cc1ccc(OC)cc1)N(C)CCO.
What is the InChIKey of (Z)-3-anilino-N-(2-hydroxyethyl)-3-[1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxy-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-N-methylprop-2-enimidamide?
The InChIKey is MERCNQWLJPRTMG-SMYVYDAWSA-N. The full InChI is InChI=1S/C37H45N5O4/c1-40-18-14-30(15-19-40)46-33-23-27(32(24-34(38)41(2)20-21-43)39-28-8-5-4-6-9-28)22-31-35(33)42(36(44)37(31)16-7-17-37)25-26-10-12-29(45-3)13-11-26/h4-6,8-13,22-24,30,38-39,43H,7,14-21,25H2,1-3H3/b32-24-,38-34-.
What are the key properties of (Z)-3-anilino-N-(2-hydroxyethyl)-3-[1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxy-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-N-methylprop-2-enimidamide?
(Z)-3-anilino-N-(2-hydroxyethyl)-3-[1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxy-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-N-methylprop-2-enimidamide has a molecular weight of 623.80 g/mol, XLogP of 5.49, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-anilino-N-(2-hydroxyethyl)-3-[1'-[(4-methoxyphenyl)methyl]-7'-(1-methylpiperidin-4-yl)oxy-2'-oxospiro[cyclobutane-1,3'-indole]-5'-yl]-N-methylprop-2-enimidamide is sourced from PubChem (CID 137294001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).