(2-methyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate

C26H29FN6O2 — CID 146464051

IUPAC(2-methyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate
SMILESCc1c(-c2cc3cc(NC(=O)OC4CC5(C4)CN(C)C5)ncc3c(N)c2F)cnc2c1NCCC2
InChIInChI=1S/C26H29FN6O2/c1-14-18(10-30-20-4-3-5-29-24(14)20)17-6-15-7-21(31-11-19(15)23(28)22(17)27)32-25(34)35-16-8-26(9-16)12-33(2)13-26/h6-7,10-11,16,29H,3-5,8-9,12-13,28H2,1-2H3,(H,31,32,34)
InChIKeyWDHKIBCHLMDNRR-UHFFFAOYSA-N
MW476.56 g/mol
LogP4.33
Rot. Bonds3

About (2-methyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate

(2-methyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate (PubChem CID 146464051) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is (2-methyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate.

Molecular Properties

Compound Name(2-methyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate
PubChem CID146464051
Molecular FormulaC26H29FN6O2
Molecular Weight476.56 g/mol
Exact Mass476.23
IUPAC Name(2-methyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate
SMILESCc1c(-c2cc3cc(NC(=O)OC4CC5(C4)CN(C)C5)ncc3c(N)c2F)cnc2c1NCCC2
InChIInChI=1S/C26H29FN6O2/c1-14-18(10-30-20-4-3-5-29-24(14)20)17-6-15-7-21(31-11-19(15)23(28)22(17)27)32-25(34)35-16-8-26(9-16)12-33(2)13-26/h6-7,10-11,16,29H,3-5,8-9,12-13,28H2,1-2H3,(H,31,32,34)
InChIKeyWDHKIBCHLMDNRR-UHFFFAOYSA-N
XLogP4.33
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate?
The IUPAC name of (2-methyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate (CID 146464051) is (2-methyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate.
What is the SMILES notation for (2-methyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate?
The canonical SMILES for (2-methyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate is Cc1c(-c2cc3cc(NC(=O)OC4CC5(C4)CN(C)C5)ncc3c(N)c2F)cnc2c1NCCC2.
What is the InChIKey of (2-methyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate?
The InChIKey is WDHKIBCHLMDNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2/c1-14-18(10-30-20-4-3-5-29-24(14)20)17-6-15-7-21(31-11-19(15)23(28)22(17)27)32-25(34)35-16-8-26(9-16)12-33(2)13-26/h6-7,10-11,16,29H,3-5,8-9,12-13,28H2,1-2H3,(H,31,32,34).
What are the key properties of (2-methyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate?
(2-methyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate has a molecular weight of 476.56 g/mol, XLogP of 4.33, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-azaspiro[3.3]heptan-6-yl) N-[8-amino-7-fluoro-6-(4-methyl-5,6,7,8-tetrahydro-1,5-naphthyridin-3-yl)isoquinolin-3-yl]carbamate is sourced from PubChem (CID 146464051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).