N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-methylidene-5-phenyl-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C30H31N5O4S — CID 169199119

IUPACN-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-methylidene-5-phenyl-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
SMILES[H]/N=C(\N)c1csc(CNC(=O)C2CC3(CN2C(=O)CN2Cc4ccc(-c5ccccc5)cc4C2=C)OCCO3)c1
InChIInChI=1S/C30H31N5O4S/c1-19-25-12-21(20-5-3-2-4-6-20)7-8-22(25)15-34(19)16-27(36)35-18-30(38-9-10-39-30)13-26(35)29(37)33-14-24-11-23(17-40-24)28(31)32/h2-8,11-12,17,26H,1,9-10,13-16,18H2,(H3,31,32)(H,33,37)
InChIKeyIUAJKUBRVRBVED-UHFFFAOYSA-N
MW557.68 g/mol
LogP3.15
Rot. Bonds7

About N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-methylidene-5-phenyl-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-methylidene-5-phenyl-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 169199119) has the molecular formula C30H31N5O4S and a molecular weight of 557.68 g/mol. Its IUPAC name is N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-methylidene-5-phenyl-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-methylidene-5-phenyl-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID169199119
Molecular FormulaC30H31N5O4S
Molecular Weight557.68 g/mol
Exact Mass557.21
IUPAC NameN-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-methylidene-5-phenyl-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
SMILES[H]/N=C(\N)c1csc(CNC(=O)C2CC3(CN2C(=O)CN2Cc4ccc(-c5ccccc5)cc4C2=C)OCCO3)c1
InChIInChI=1S/C30H31N5O4S/c1-19-25-12-21(20-5-3-2-4-6-20)7-8-22(25)15-34(19)16-27(36)35-18-30(38-9-10-39-30)13-26(35)29(37)33-14-24-11-23(17-40-24)28(31)32/h2-8,11-12,17,26H,1,9-10,13-16,18H2,(H3,31,32)(H,33,37)
InChIKeyIUAJKUBRVRBVED-UHFFFAOYSA-N
XLogP3.15
TPSA120.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.68
LogP ≤ 53.15
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-methylidene-5-phenyl-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-methylidene-5-phenyl-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 169199119) is N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-methylidene-5-phenyl-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-methylidene-5-phenyl-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-methylidene-5-phenyl-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is [H]/N=C(\N)c1csc(CNC(=O)C2CC3(CN2C(=O)CN2Cc4ccc(-c5ccccc5)cc4C2=C)OCCO3)c1.
What is the InChIKey of N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-methylidene-5-phenyl-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is IUAJKUBRVRBVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O4S/c1-19-25-12-21(20-5-3-2-4-6-20)7-8-22(25)15-34(19)16-27(36)35-18-30(38-9-10-39-30)13-26(35)29(37)33-14-24-11-23(17-40-24)28(31)32/h2-8,11-12,17,26H,1,9-10,13-16,18H2,(H3,31,32)(H,33,37).
What are the key properties of N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-methylidene-5-phenyl-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-methylidene-5-phenyl-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 557.68 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylthiophen-2-yl)methyl]-7-[2-(3-methylidene-5-phenyl-1H-isoindol-2-yl)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 169199119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).