N-[(3S,4R)-1-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide

C43H65N7O3S — CID 154623844

IUPACN-[(3S,4R)-1-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESCN(C)CCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1
InChIInChI=1S/C43H65N7O3S/c1-47(2)23-7-6-12-38(45-34-13-16-43(17-14-34)20-25-48(32-43)30-33-9-4-3-5-10-33)40(52)50-24-15-37(36(31-50)39(51)44-29-35-11-8-28-54-35)46-41(53)49-26-21-42(18-19-42)22-27-49/h3-5,8-11,28,34,36-38,45H,6-7,12-27,29-32H2,1-2H3,(H,44,51)(H,46,53)/t34?,36-,37+,38+,43?/m0/s1
InChIKeyIJHRCVLLCXBNKC-AUFGFFTNSA-N
MW760.11 g/mol
LogP5.69
Rot. Bonds14

About N-[(3S,4R)-1-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide

N-[(3S,4R)-1-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide (PubChem CID 154623844) has the molecular formula C43H65N7O3S and a molecular weight of 760.11 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
PubChem CID154623844
Molecular FormulaC43H65N7O3S
Molecular Weight760.11 g/mol
Exact Mass759.49
IUPAC NameN-[(3S,4R)-1-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide
SMILESCN(C)CCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1
InChIInChI=1S/C43H65N7O3S/c1-47(2)23-7-6-12-38(45-34-13-16-43(17-14-34)20-25-48(32-43)30-33-9-4-3-5-10-33)40(52)50-24-15-37(36(31-50)39(51)44-29-35-11-8-28-54-35)46-41(53)49-26-21-42(18-19-42)22-27-49/h3-5,8-11,28,34,36-38,45H,6-7,12-27,29-32H2,1-2H3,(H,44,51)(H,46,53)/t34?,36-,37+,38+,43?/m0/s1
InChIKeyIJHRCVLLCXBNKC-AUFGFFTNSA-N
XLogP5.69
TPSA100.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.11
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(3S,4R)-1-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The IUPAC name of N-[(3S,4R)-1-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide (CID 154623844) is N-[(3S,4R)-1-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide is CN(C)CCCC[C@@H](NC1CCC2(CC1)CCN(Cc1ccccc1)C2)C(=O)N1CC[C@@H](NC(=O)N2CCC3(CC2)CC3)[C@@H](C(=O)NCc2cccs2)C1.
What is the InChIKey of N-[(3S,4R)-1-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
The InChIKey is IJHRCVLLCXBNKC-AUFGFFTNSA-N. The full InChI is InChI=1S/C43H65N7O3S/c1-47(2)23-7-6-12-38(45-34-13-16-43(17-14-34)20-25-48(32-43)30-33-9-4-3-5-10-33)40(52)50-24-15-37(36(31-50)39(51)44-29-35-11-8-28-54-35)46-41(53)49-26-21-42(18-19-42)22-27-49/h3-5,8-11,28,34,36-38,45H,6-7,12-27,29-32H2,1-2H3,(H,44,51)(H,46,53)/t34?,36-,37+,38+,43?/m0/s1.
What are the key properties of N-[(3S,4R)-1-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide?
N-[(3S,4R)-1-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide has a molecular weight of 760.11 g/mol, XLogP of 5.69, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(dimethylamino)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperidin-4-yl]-6-azaspiro[2.5]octane-6-carboxamide is sourced from PubChem (CID 154623844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).