(8S)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

C15H18N4O3 — CID 170963281

IUPAC(8S)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
SMILESO=C(NCc1cc2cnccc2[nH]1)[C@@H]1CC2(CN1)OCCO2
InChIInChI=1S/C15H18N4O3/c20-14(13-6-15(9-18-13)21-3-4-22-15)17-8-11-5-10-7-16-2-1-12(10)19-11/h1-2,5,7,13,18-19H,3-4,6,8-9H2,(H,17,20)/t13-/m0/s1
InChIKeyAFDVKQJJILOXEW-ZDUSSCGKSA-N
MW302.33 g/mol
LogP0.28
Rot. Bonds3

About (8S)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide

(8S)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (PubChem CID 170963281) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is (8S)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.

Molecular Properties

Compound Name(8S)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
PubChem CID170963281
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name(8S)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide
SMILESO=C(NCc1cc2cnccc2[nH]1)[C@@H]1CC2(CN1)OCCO2
InChIInChI=1S/C15H18N4O3/c20-14(13-6-15(9-18-13)21-3-4-22-15)17-8-11-5-10-7-16-2-1-12(10)19-11/h1-2,5,7,13,18-19H,3-4,6,8-9H2,(H,17,20)/t13-/m0/s1
InChIKeyAFDVKQJJILOXEW-ZDUSSCGKSA-N
XLogP0.28
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8S)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The IUPAC name of (8S)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide (CID 170963281) is (8S)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide.
What is the SMILES notation for (8S)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The canonical SMILES for (8S)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is O=C(NCc1cc2cnccc2[nH]1)[C@@H]1CC2(CN1)OCCO2.
What is the InChIKey of (8S)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
The InChIKey is AFDVKQJJILOXEW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18N4O3/c20-14(13-6-15(9-18-13)21-3-4-22-15)17-8-11-5-10-7-16-2-1-12(10)19-11/h1-2,5,7,13,18-19H,3-4,6,8-9H2,(H,17,20)/t13-/m0/s1.
What are the key properties of (8S)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide?
(8S)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide has a molecular weight of 302.33 g/mol, XLogP of 0.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)-1,4-dioxa-7-azaspiro[4.4]nonane-8-carboxamide is sourced from PubChem (CID 170963281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).