N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C29H26N6O6S — CID 174197045

IUPACN-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
SMILESO=C(NCC(=O)N1CC2(CC1C(=O)NCc1nc3ccncc3[nH]1)OCCO2)c1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C29H26N6O6S/c36-26(15-32-27(37)17-5-6-24-22(11-17)41-21-3-1-2-4-23(21)42-24)35-16-29(39-9-10-40-29)12-20(35)28(38)31-14-25-33-18-7-8-30-13-19(18)34-25/h1-8,11,13,20H,9-10,12,14-16H2,(H,31,38)(H,32,37)(H,33,34)
InChIKeyMPVMDHVBLPXKPW-UHFFFAOYSA-N
MW586.63 g/mol
LogP2.61
Rot. Bonds6

About N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 174197045) has the molecular formula C29H26N6O6S and a molecular weight of 586.63 g/mol. Its IUPAC name is N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound NameN-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID174197045
Molecular FormulaC29H26N6O6S
Molecular Weight586.63 g/mol
Exact Mass586.16
IUPAC NameN-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
SMILESO=C(NCC(=O)N1CC2(CC1C(=O)NCc1nc3ccncc3[nH]1)OCCO2)c1ccc2c(c1)Oc1ccccc1S2
InChIInChI=1S/C29H26N6O6S/c36-26(15-32-27(37)17-5-6-24-22(11-17)41-21-3-1-2-4-23(21)42-24)35-16-29(39-9-10-40-29)12-20(35)28(38)31-14-25-33-18-7-8-30-13-19(18)34-25/h1-8,11,13,20H,9-10,12,14-16H2,(H,31,38)(H,32,37)(H,33,34)
InChIKeyMPVMDHVBLPXKPW-UHFFFAOYSA-N
XLogP2.61
TPSA147.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.63
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-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-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 174197045) is N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is O=C(NCC(=O)N1CC2(CC1C(=O)NCc1nc3ccncc3[nH]1)OCCO2)c1ccc2c(c1)Oc1ccccc1S2.
What is the InChIKey of N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is MPVMDHVBLPXKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O6S/c36-26(15-32-27(37)17-5-6-24-22(11-17)41-21-3-1-2-4-23(21)42-24)35-16-29(39-9-10-40-29)12-20(35)28(38)31-14-25-33-18-7-8-30-13-19(18)34-25/h1-8,11,13,20H,9-10,12,14-16H2,(H,31,38)(H,32,37)(H,33,34).
What are the key properties of N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 586.63 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-7-[2-(phenoxathiine-3-carbonylamino)acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 174197045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).