[1-amino-2-[[4-[(1R)-1-[8-tert-butyl-2-[4-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]ethylidene]azanium

C37H48N5O3+ — CID 143971124

IUPAC[1-amino-2-[[4-[(1R)-1-[8-tert-butyl-2-[4-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]ethylidene]azanium
SMILESCC[C@H](c1ccc(C(=O)NCC(N)=[NH2+])cc1)N1C(=O)C(c2ccc(C3C=CC(OC)=CC3)cc2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C37H47N5O3/c1-6-31(26-9-13-28(14-10-26)34(43)40-23-32(38)39)42-35(44)33(41-37(42)21-19-29(20-22-37)36(2,3)4)27-11-7-24(8-12-27)25-15-17-30(45-5)18-16-25/h7-15,17-18,25,29,31H,6,16,19-23H2,1-5H3,(H3,38,39)(H,40,43)/p+1/t25?,29?,31-,37?/m1/s1
InChIKeyBTYBYRIIVBBSLH-HDWSIIHWSA-O
MW610.82 g/mol
LogP4.82
Rot. Bonds9

About [1-amino-2-[[4-[(1R)-1-[8-tert-butyl-2-[4-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]ethylidene]azanium

[1-amino-2-[[4-[(1R)-1-[8-tert-butyl-2-[4-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]ethylidene]azanium (PubChem CID 143971124) has the molecular formula C37H48N5O3+ and a molecular weight of 610.82 g/mol. Its IUPAC name is [1-amino-2-[[4-[(1R)-1-[8-tert-butyl-2-[4-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]ethylidene]azanium.

Molecular Properties

Compound Name[1-amino-2-[[4-[(1R)-1-[8-tert-butyl-2-[4-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]ethylidene]azanium
PubChem CID143971124
Molecular FormulaC37H48N5O3+
Molecular Weight610.82 g/mol
Exact Mass610.38
IUPAC Name[1-amino-2-[[4-[(1R)-1-[8-tert-butyl-2-[4-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]ethylidene]azanium
SMILESCC[C@H](c1ccc(C(=O)NCC(N)=[NH2+])cc1)N1C(=O)C(c2ccc(C3C=CC(OC)=CC3)cc2)=NC12CCC(C(C)(C)C)CC2
InChIInChI=1S/C37H47N5O3/c1-6-31(26-9-13-28(14-10-26)34(43)40-23-32(38)39)42-35(44)33(41-37(42)21-19-29(20-22-37)36(2,3)4)27-11-7-24(8-12-27)25-15-17-30(45-5)18-16-25/h7-15,17-18,25,29,31H,6,16,19-23H2,1-5H3,(H3,38,39)(H,40,43)/p+1/t25?,29?,31-,37?/m1/s1
InChIKeyBTYBYRIIVBBSLH-HDWSIIHWSA-O
XLogP4.82
TPSA122.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.82
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-amino-2-[[4-[(1R)-1-[8-tert-butyl-2-[4-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]ethylidene]azanium?
The IUPAC name of [1-amino-2-[[4-[(1R)-1-[8-tert-butyl-2-[4-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]ethylidene]azanium (CID 143971124) is [1-amino-2-[[4-[(1R)-1-[8-tert-butyl-2-[4-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]ethylidene]azanium.
What is the SMILES notation for [1-amino-2-[[4-[(1R)-1-[8-tert-butyl-2-[4-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]ethylidene]azanium?
The canonical SMILES for [1-amino-2-[[4-[(1R)-1-[8-tert-butyl-2-[4-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]ethylidene]azanium is CC[C@H](c1ccc(C(=O)NCC(N)=[NH2+])cc1)N1C(=O)C(c2ccc(C3C=CC(OC)=CC3)cc2)=NC12CCC(C(C)(C)C)CC2.
What is the InChIKey of [1-amino-2-[[4-[(1R)-1-[8-tert-butyl-2-[4-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]ethylidene]azanium?
The InChIKey is BTYBYRIIVBBSLH-HDWSIIHWSA-O. The full InChI is InChI=1S/C37H47N5O3/c1-6-31(26-9-13-28(14-10-26)34(43)40-23-32(38)39)42-35(44)33(41-37(42)21-19-29(20-22-37)36(2,3)4)27-11-7-24(8-12-27)25-15-17-30(45-5)18-16-25/h7-15,17-18,25,29,31H,6,16,19-23H2,1-5H3,(H3,38,39)(H,40,43)/p+1/t25?,29?,31-,37?/m1/s1.
What are the key properties of [1-amino-2-[[4-[(1R)-1-[8-tert-butyl-2-[4-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]ethylidene]azanium?
[1-amino-2-[[4-[(1R)-1-[8-tert-butyl-2-[4-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]ethylidene]azanium has a molecular weight of 610.82 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-[[4-[(1R)-1-[8-tert-butyl-2-[4-(4-methoxycyclohexa-2,4-dien-1-yl)phenyl]-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzoyl]amino]ethylidene]azanium is sourced from PubChem (CID 143971124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).