N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(R)-cyclopropyl-[3-oxo-2-(4-phenylmethoxyphenyl)-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]cyclohexa-1,3-diene-1-carboxamide

C37H47N7O3 — CID 89081757

IUPACN-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(R)-cyclopropyl-[3-oxo-2-(4-phenylmethoxyphenyl)-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]cyclohexa-1,3-diene-1-carboxamide
SMILESCC(C)C1CCC2(CC1)N=C(c1ccc(OCc3ccccc3)cc1)C(=O)N2[C@@H](C1=CC=C(C(=O)NC/C(N)=N/NN)CC1)C1CC1
InChIInChI=1S/C37H47N7O3/c1-24(2)26-18-20-37(21-19-26)41-33(27-14-16-31(17-15-27)47-23-25-6-4-3-5-7-25)36(46)44(37)34(28-8-9-28)29-10-12-30(13-11-29)35(45)40-22-32(38)42-43-39/h3-7,10,12,14-17,24,26,28,34,43H,8-9,11,13,18-23,39H2,1-2H3,(H2,38,42)(H,40,45)/t26?,34-,37?/m1/s1
InChIKeyKTGBIYGVRTZHKD-ITSNCEEJSA-N
MW637.83 g/mol
LogP4.72
Rot. Bonds12

About N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(R)-cyclopropyl-[3-oxo-2-(4-phenylmethoxyphenyl)-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]cyclohexa-1,3-diene-1-carboxamide

N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(R)-cyclopropyl-[3-oxo-2-(4-phenylmethoxyphenyl)-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]cyclohexa-1,3-diene-1-carboxamide (PubChem CID 89081757) has the molecular formula C37H47N7O3 and a molecular weight of 637.83 g/mol. Its IUPAC name is N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(R)-cyclopropyl-[3-oxo-2-(4-phenylmethoxyphenyl)-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound NameN-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(R)-cyclopropyl-[3-oxo-2-(4-phenylmethoxyphenyl)-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]cyclohexa-1,3-diene-1-carboxamide
PubChem CID89081757
Molecular FormulaC37H47N7O3
Molecular Weight637.83 g/mol
Exact Mass637.37
IUPAC NameN-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(R)-cyclopropyl-[3-oxo-2-(4-phenylmethoxyphenyl)-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]cyclohexa-1,3-diene-1-carboxamide
SMILESCC(C)C1CCC2(CC1)N=C(c1ccc(OCc3ccccc3)cc1)C(=O)N2[C@@H](C1=CC=C(C(=O)NC/C(N)=N/NN)CC1)C1CC1
InChIInChI=1S/C37H47N7O3/c1-24(2)26-18-20-37(21-19-26)41-33(27-14-16-31(17-15-27)47-23-25-6-4-3-5-7-25)36(46)44(37)34(28-8-9-28)29-10-12-30(13-11-29)35(45)40-22-32(38)42-43-39/h3-7,10,12,14-17,24,26,28,34,43H,8-9,11,13,18-23,39H2,1-2H3,(H2,38,42)(H,40,45)/t26?,34-,37?/m1/s1
InChIKeyKTGBIYGVRTZHKD-ITSNCEEJSA-N
XLogP4.72
TPSA147.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.83
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(R)-cyclopropyl-[3-oxo-2-(4-phenylmethoxyphenyl)-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]cyclohexa-1,3-diene-1-carboxamide with MolForge

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Related Compounds

3-[[4-[(R)-[8-tert-butyl-3-oxo-2-(4-phenylmethoxyphenyl)-1,4-diazaspiro[4.4]non-1-en-4-yl]-cyclopropylmethyl]benzoyl]amino]propanoic acid
CID 70900192
N-[(2Z)-2-amino-2-hydrazinylideneethyl]-4-[(R)-[4-(3-chloro-4-phenylmethoxyphenyl)-2-methyl-5-oxo-2H-imidazol-1-yl]-cyclopropylmethyl]benzamide
CID 89081735
N-(2-amino-2-iminoethyl)-4-[[8-tert-butyl-2-(4-chlorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]-cyclopropylmethyl]benzamide
CID 76730433
3-[[4-[1-[2-(4-chlorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]benzoyl]amino]propanoic acid
CID 70900222
2-[4-[1-[8-tert-butyl-3-oxo-2-[4-(trifluoromethyl)phenyl]-1,4-diazaspiro[4.5]dec-1-en-4-yl]butyl]phenyl]-N'-hydrazinylethanimidamide
CID 143970745
1-(phenylmethoxycarbonylaminomethyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 165478968
(3Z)-3-amino-3-(aminohydrazinylidene)-2-[(2-methylpropan-2-yl)oxy]-2-[(4-phenylmethoxyphenyl)methyl]propanoic acid
CID 142389029
methyl 2-oxo-4-(4-phenylmethoxyphenyl)-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844421
N-[2-oxo-2-(propan-2-ylamino)ethyl]-4-phenylmethoxybenzamide
CID 9300981
(S)-cyclopropyl-(4-phenylmethoxyphenyl)methanamine
CID 171230786
(R)-cyclopropyl-(4-phenylmethoxyphenyl)methanamine
CID 171211184
2-cyclopropyl-2-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]acetic acid
CID 119213473

Frequently Asked Questions

What is the IUPAC name of N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(R)-cyclopropyl-[3-oxo-2-(4-phenylmethoxyphenyl)-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(R)-cyclopropyl-[3-oxo-2-(4-phenylmethoxyphenyl)-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]cyclohexa-1,3-diene-1-carboxamide (CID 89081757) is N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(R)-cyclopropyl-[3-oxo-2-(4-phenylmethoxyphenyl)-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(R)-cyclopropyl-[3-oxo-2-(4-phenylmethoxyphenyl)-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(R)-cyclopropyl-[3-oxo-2-(4-phenylmethoxyphenyl)-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]cyclohexa-1,3-diene-1-carboxamide is CC(C)C1CCC2(CC1)N=C(c1ccc(OCc3ccccc3)cc1)C(=O)N2[C@@H](C1=CC=C(C(=O)NC/C(N)=N/NN)CC1)C1CC1.
What is the InChIKey of N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(R)-cyclopropyl-[3-oxo-2-(4-phenylmethoxyphenyl)-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is KTGBIYGVRTZHKD-ITSNCEEJSA-N. The full InChI is InChI=1S/C37H47N7O3/c1-24(2)26-18-20-37(21-19-26)41-33(27-14-16-31(17-15-27)47-23-25-6-4-3-5-7-25)36(46)44(37)34(28-8-9-28)29-10-12-30(13-11-29)35(45)40-22-32(38)42-43-39/h3-7,10,12,14-17,24,26,28,34,43H,8-9,11,13,18-23,39H2,1-2H3,(H2,38,42)(H,40,45)/t26?,34-,37?/m1/s1.
What are the key properties of N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(R)-cyclopropyl-[3-oxo-2-(4-phenylmethoxyphenyl)-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]cyclohexa-1,3-diene-1-carboxamide?
N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(R)-cyclopropyl-[3-oxo-2-(4-phenylmethoxyphenyl)-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 637.83 g/mol, XLogP of 4.72, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-2-amino-2-(aminohydrazinylidene)ethyl]-4-[(R)-cyclopropyl-[3-oxo-2-(4-phenylmethoxyphenyl)-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]methyl]cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 89081757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).