(8R)-5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-8-methyl-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide

C30H36N10O2 — CID 167366312

IUPAC(8R)-5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-8-methyl-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide
SMILESC[C@@H]1CCN(c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)c2ccc(C(=O)NCc3cccnc3)nc21
InChIInChI=1S/C30H36N10O2/c1-18-7-11-40(22-6-5-21(35-24(18)22)29(41)34-15-20-4-3-10-32-14-20)28-25-27(37-38-28)36-23(16-33-25)39-12-8-30(9-13-39)17-42-19(2)26(30)31/h3-6,10,14,16,18-19,26H,7-9,11-13,15,17,31H2,1-2H3,(H,34,41)(H,36,37,38)/t18-,19+,26-/m1/s1
InChIKeyXJJGZMDFYUSLLC-UYXZNNOOSA-N
MW568.69 g/mol
LogP3.05
Rot. Bonds5

About (8R)-5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-8-methyl-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide

(8R)-5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-8-methyl-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide (PubChem CID 167366312) has the molecular formula C30H36N10O2 and a molecular weight of 568.69 g/mol. Its IUPAC name is (8R)-5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-8-methyl-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide.

Molecular Properties

Compound Name(8R)-5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-8-methyl-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide
PubChem CID167366312
Molecular FormulaC30H36N10O2
Molecular Weight568.69 g/mol
Exact Mass568.30
IUPAC Name(8R)-5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-8-methyl-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide
SMILESC[C@@H]1CCN(c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)c2ccc(C(=O)NCc3cccnc3)nc21
InChIInChI=1S/C30H36N10O2/c1-18-7-11-40(22-6-5-21(35-24(18)22)29(41)34-15-20-4-3-10-32-14-20)28-25-27(37-38-28)36-23(16-33-25)39-12-8-30(9-13-39)17-42-19(2)26(30)31/h3-6,10,14,16,18-19,26H,7-9,11-13,15,17,31H2,1-2H3,(H,34,41)(H,36,37,38)/t18-,19+,26-/m1/s1
InChIKeyXJJGZMDFYUSLLC-UYXZNNOOSA-N
XLogP3.05
TPSA151.07 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.69
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (8R)-5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-8-methyl-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R)-5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-8-methyl-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide?
The IUPAC name of (8R)-5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-8-methyl-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide (CID 167366312) is (8R)-5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-8-methyl-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide.
What is the SMILES notation for (8R)-5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-8-methyl-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide?
The canonical SMILES for (8R)-5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-8-methyl-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide is C[C@@H]1CCN(c2n[nH]c3nc(N4CCC5(CC4)CO[C@@H](C)[C@H]5N)cnc23)c2ccc(C(=O)NCc3cccnc3)nc21.
What is the InChIKey of (8R)-5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-8-methyl-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide?
The InChIKey is XJJGZMDFYUSLLC-UYXZNNOOSA-N. The full InChI is InChI=1S/C30H36N10O2/c1-18-7-11-40(22-6-5-21(35-24(18)22)29(41)34-15-20-4-3-10-32-14-20)28-25-27(37-38-28)36-23(16-33-25)39-12-8-30(9-13-39)17-42-19(2)26(30)31/h3-6,10,14,16,18-19,26H,7-9,11-13,15,17,31H2,1-2H3,(H,34,41)(H,36,37,38)/t18-,19+,26-/m1/s1.
What are the key properties of (8R)-5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-8-methyl-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide?
(8R)-5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-8-methyl-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide has a molecular weight of 568.69 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-5-[6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-1H-pyrazolo[3,4-b]pyrazin-3-yl]-8-methyl-N-(pyridin-3-ylmethyl)-7,8-dihydro-6H-1,5-naphthyridine-2-carboxamide is sourced from PubChem (CID 167366312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).