N-(3a,7a-dihydro-1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7-[2-[6-(4-fluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C31H30FN5O5 — CID 170963019

IUPACN-(3a,7a-dihydro-1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7-[2-[6-(4-fluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
SMILESO=C(NCC1=CC2C=NC=CC2N1)C1CC2(CN1C(=O)CN1Cc3cc(-c4ccc(F)cc4)ccc3C1=O)OCCO2
InChIInChI=1S/C31H30FN5O5/c32-23-4-1-19(2-5-23)20-3-6-25-22(11-20)16-36(30(25)40)17-28(38)37-18-31(41-9-10-42-31)13-27(37)29(39)34-15-24-12-21-14-33-8-7-26(21)35-24/h1-8,11-12,14,21,26-27,35H,9-10,13,15-18H2,(H,34,39)
InChIKeyKIKTVLUGOPPDIR-UHFFFAOYSA-N
MW571.61 g/mol
LogP1.98
Rot. Bonds6

About N-(3a,7a-dihydro-1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7-[2-[6-(4-fluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

N-(3a,7a-dihydro-1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7-[2-[6-(4-fluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 170963019) has the molecular formula C31H30FN5O5 and a molecular weight of 571.61 g/mol. Its IUPAC name is N-(3a,7a-dihydro-1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7-[2-[6-(4-fluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound NameN-(3a,7a-dihydro-1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7-[2-[6-(4-fluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID170963019
Molecular FormulaC31H30FN5O5
Molecular Weight571.61 g/mol
Exact Mass571.22
IUPAC NameN-(3a,7a-dihydro-1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7-[2-[6-(4-fluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
SMILESO=C(NCC1=CC2C=NC=CC2N1)C1CC2(CN1C(=O)CN1Cc3cc(-c4ccc(F)cc4)ccc3C1=O)OCCO2
InChIInChI=1S/C31H30FN5O5/c32-23-4-1-19(2-5-23)20-3-6-25-22(11-20)16-36(30(25)40)17-28(38)37-18-31(41-9-10-42-31)13-27(37)29(39)34-15-24-12-21-14-33-8-7-26(21)35-24/h1-8,11-12,14,21,26-27,35H,9-10,13,15-18H2,(H,34,39)
InChIKeyKIKTVLUGOPPDIR-UHFFFAOYSA-N
XLogP1.98
TPSA112.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.61
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-(3a,7a-dihydro-1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7-[2-[6-(4-fluorophenyl)-3-oxo-1H-isoindol-2-yl]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-(3a,7a-dihydro-1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7-[2-[6-(4-fluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of N-(3a,7a-dihydro-1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7-[2-[6-(4-fluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 170963019) is N-(3a,7a-dihydro-1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7-[2-[6-(4-fluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for N-(3a,7a-dihydro-1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7-[2-[6-(4-fluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for N-(3a,7a-dihydro-1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7-[2-[6-(4-fluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is O=C(NCC1=CC2C=NC=CC2N1)C1CC2(CN1C(=O)CN1Cc3cc(-c4ccc(F)cc4)ccc3C1=O)OCCO2.
What is the InChIKey of N-(3a,7a-dihydro-1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7-[2-[6-(4-fluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is KIKTVLUGOPPDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN5O5/c32-23-4-1-19(2-5-23)20-3-6-25-22(11-20)16-36(30(25)40)17-28(38)37-18-31(41-9-10-42-31)13-27(37)29(39)34-15-24-12-21-14-33-8-7-26(21)35-24/h1-8,11-12,14,21,26-27,35H,9-10,13,15-18H2,(H,34,39).
What are the key properties of N-(3a,7a-dihydro-1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7-[2-[6-(4-fluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
N-(3a,7a-dihydro-1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7-[2-[6-(4-fluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 571.61 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3a,7a-dihydro-1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-7-[2-[6-(4-fluorophenyl)-3-oxo-1H-isoindol-2-yl]acetyl]-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 170963019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).