tert-butyl N-[(3S,4S)-8-[3-[5-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

C34H47N7O5 — CID 135388528

IUPACtert-butyl N-[(3S,4S)-8-[3-[5-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c(CO)cccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C34H47N7O5/c1-22-29(37-32(43)46-33(2,3)4)34(21-45-22)13-16-39(17-14-34)26-19-35-28-30(36-26)41(27-12-5-6-18-44-27)38-31(28)40-15-8-10-24-23(20-42)9-7-11-25(24)40/h7,9,11,19,22,27,29,42H,5-6,8,10,12-18,20-21H2,1-4H3,(H,37,43)/t22-,27?,29+/m0/s1
InChIKeyKUHAYCJPKORLOE-XMXZRQDBSA-N
MW633.79 g/mol
LogP5.00
Rot. Bonds5

About tert-butyl N-[(3S,4S)-8-[3-[5-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

tert-butyl N-[(3S,4S)-8-[3-[5-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (PubChem CID 135388528) has the molecular formula C34H47N7O5 and a molecular weight of 633.79 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-8-[3-[5-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-8-[3-[5-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID135388528
Molecular FormulaC34H47N7O5
Molecular Weight633.79 g/mol
Exact Mass633.36
IUPAC Nametert-butyl N-[(3S,4S)-8-[3-[5-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESC[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c(CO)cccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C34H47N7O5/c1-22-29(37-32(43)46-33(2,3)4)34(21-45-22)13-16-39(17-14-34)26-19-35-28-30(36-26)41(27-12-5-6-18-44-27)38-31(28)40-15-8-10-24-23(20-42)9-7-11-25(24)40/h7,9,11,19,22,27,29,42H,5-6,8,10,12-18,20-21H2,1-4H3,(H,37,43)/t22-,27?,29+/m0/s1
InChIKeyKUHAYCJPKORLOE-XMXZRQDBSA-N
XLogP5.00
TPSA127.10 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.79
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[(3S,4S)-8-[3-[5-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-8-[3-[5-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-8-[3-[5-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (CID 135388528) is tert-butyl N-[(3S,4S)-8-[3-[5-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-8-[3-[5-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-8-[3-[5-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is C[C@@H]1OCC2(CCN(c3cnc4c(N5CCCc6c(CO)cccc65)nn(C5CCCCO5)c4n3)CC2)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-8-[3-[5-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
The InChIKey is KUHAYCJPKORLOE-XMXZRQDBSA-N. The full InChI is InChI=1S/C34H47N7O5/c1-22-29(37-32(43)46-33(2,3)4)34(21-45-22)13-16-39(17-14-34)26-19-35-28-30(36-26)41(27-12-5-6-18-44-27)38-31(28)40-15-8-10-24-23(20-42)9-7-11-25(24)40/h7,9,11,19,22,27,29,42H,5-6,8,10,12-18,20-21H2,1-4H3,(H,37,43)/t22-,27?,29+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-8-[3-[5-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate?
tert-butyl N-[(3S,4S)-8-[3-[5-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate has a molecular weight of 633.79 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-8-[3-[5-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is sourced from PubChem (CID 135388528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).