8-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-benzyltetrazol-5-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

C27H29N7O3 — CID 652440

IUPAC8-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-benzyltetrazol-5-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESO=c1[nH]c2cc3c(cc2cc1C(c1nnnn1Cc1ccccc1)N1CCN2CCCC2C1)OCCO3
InChIInChI=1S/C27H29N7O3/c35-27-21(13-19-14-23-24(15-22(19)28-27)37-12-11-36-23)25(33-10-9-32-8-4-7-20(32)17-33)26-29-30-31-34(26)16-18-5-2-1-3-6-18/h1-3,5-6,13-15,20,25H,4,7-12,16-17H2,(H,28,35)
InChIKeyIVFHQUJWUPNRMM-UHFFFAOYSA-N
MW499.58 g/mol
LogP2.20
Rot. Bonds5

About 8-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-benzyltetrazol-5-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

8-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-benzyltetrazol-5-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 652440) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is 8-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-benzyltetrazol-5-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

Compound Name8-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-benzyltetrazol-5-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
PubChem CID652440
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC Name8-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-benzyltetrazol-5-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESO=c1[nH]c2cc3c(cc2cc1C(c1nnnn1Cc1ccccc1)N1CCN2CCCC2C1)OCCO3
InChIInChI=1S/C27H29N7O3/c35-27-21(13-19-14-23-24(15-22(19)28-27)37-12-11-36-23)25(33-10-9-32-8-4-7-20(32)17-33)26-29-30-31-34(26)16-18-5-2-1-3-6-18/h1-3,5-6,13-15,20,25H,4,7-12,16-17H2,(H,28,35)
InChIKeyIVFHQUJWUPNRMM-UHFFFAOYSA-N
XLogP2.20
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-benzyltetrazol-5-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-benzyltetrazol-5-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The IUPAC name of 8-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-benzyltetrazol-5-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 652440) is 8-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-benzyltetrazol-5-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.
What is the SMILES notation for 8-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-benzyltetrazol-5-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The canonical SMILES for 8-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-benzyltetrazol-5-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1Cc1ccccc1)N1CCN2CCCC2C1)OCCO3.
What is the InChIKey of 8-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-benzyltetrazol-5-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The InChIKey is IVFHQUJWUPNRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3/c35-27-21(13-19-14-23-24(15-22(19)28-27)37-12-11-36-23)25(33-10-9-32-8-4-7-20(32)17-33)26-29-30-31-34(26)16-18-5-2-1-3-6-18/h1-3,5-6,13-15,20,25H,4,7-12,16-17H2,(H,28,35).
What are the key properties of 8-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-benzyltetrazol-5-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
8-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-benzyltetrazol-5-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 499.58 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(1-benzyltetrazol-5-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 652440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).