tert-butyl N-[(3S,4S)-8-[3-[3-chloro-2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-5-formyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate

C39H49ClN8O6 — CID 153300159

IUPACtert-butyl N-[(3S,4S)-8-[3-[3-chloro-2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-5-formyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESCOc1ccc(CN(C)c2nccc(-c3nn(C4CCCCO4)c4nc(N5CCC6(CC5)CO[C@@H](C)[C@H]6NC(=O)OC(C)(C)C)c(C=O)nc34)c2Cl)cc1
InChIInChI=1S/C39H49ClN8O6/c1-24-33(43-37(50)54-38(2,3)4)39(23-53-24)15-18-47(19-16-39)34-28(22-49)42-32-31(45-48(36(32)44-34)29-9-7-8-20-52-29)27-14-17-41-35(30(27)40)46(5)21-25-10-12-26(51-6)13-11-25/h10-14,17,22,24,29,33H,7-9,15-16,18-21,23H2,1-6H3,(H,43,50)/t24-,29?,33+/m0/s1
InChIKeyQAQXIDVCNBAWKB-LZENMUFSSA-N
MW761.32 g/mol
LogP6.60
Rot. Bonds9

About tert-butyl N-[(3S,4S)-8-[3-[3-chloro-2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-5-formyl-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-[3-chloro-2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-5-formyl-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 153300159) has the molecular formula C39H49ClN8O6 and a molecular weight of 761.32 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-8-[3-[3-chloro-2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-5-formyl-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-[3-chloro-2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-5-formyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
PubChem CID153300159
Molecular FormulaC39H49ClN8O6
Molecular Weight761.32 g/mol
Exact Mass760.35
IUPAC Nametert-butyl N-[(3S,4S)-8-[3-[3-chloro-2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-5-formyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate
SMILESCOc1ccc(CN(C)c2nccc(-c3nn(C4CCCCO4)c4nc(N5CCC6(CC5)CO[C@@H](C)[C@H]6NC(=O)OC(C)(C)C)c(C=O)nc34)c2Cl)cc1
InChIInChI=1S/C39H49ClN8O6/c1-24-33(43-37(50)54-38(2,3)4)39(23-53-24)15-18-47(19-16-39)34-28(22-49)42-32-31(45-48(36(32)44-34)29-9-7-8-20-52-29)27-14-17-41-35(30(27)40)46(5)21-25-10-12-26(51-6)13-11-25/h10-14,17,22,24,29,33H,7-9,15-16,18-21,23H2,1-6H3,(H,43,50)/t24-,29?,33+/m0/s1
InChIKeyQAQXIDVCNBAWKB-LZENMUFSSA-N
XLogP6.60
TPSA146.06 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.32
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(3S,4S)-8-[3-[3-chloro-2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-5-formyl-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-[3-chloro-2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-5-formyl-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-[3-chloro-2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-5-formyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate (CID 153300159) is tert-butyl N-[(3S,4S)-8-[3-[3-chloro-2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-5-formyl-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-[3-chloro-2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-5-formyl-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-[3-chloro-2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-5-formyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazin-6-yl]-3-methyl-2-oxa-8-azaspiro[4.5]decan-4-yl]carbamate is COc1ccc(CN(C)c2nccc(-c3nn(C4CCCCO4)c4nc(N5CCC6(CC5)CO[C@@H](C)[C@H]6NC(=O)OC(C)(C)C)c(C=O)nc34)c2Cl)cc1.
What is the InChIKey of tert-butyl N-[(3S,4S)-8-[3-[3-chloro-2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-5-formyl-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 QAQXIDVCNBAWKB-LZENMUFSSA-N. The full InChI is InChI=1S/C39H49ClN8O6/c1-24-33(43-37(50)54-38(2,3)4)39(23-53-24)15-18-47(19-16-39)34-28(22-49)42-32-31(45-48(36(32)44-34)29-9-7-8-20-52-29)27-14-17-41-35(30(27)40)46(5)21-25-10-12-26(51-6)13-11-25/h10-14,17,22,24,29,33H,7-9,15-16,18-21,23H2,1-6H3,(H,43,50)/t24-,29?,33+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-8-[3-[3-chloro-2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-5-formyl-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-[3-chloro-2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-5-formyl-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 761.32 g/mol, XLogP of 6.60, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-8-[3-[3-chloro-2-[(4-methoxyphenyl)methyl-methylamino]-4-pyridinyl]-5-formyl-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 153300159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).