(3S,7R)-3-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol

C19H29N3O2 — CID 110211341

IUPAC(3S,7R)-3-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
SMILESC[C@H]1CN2C[C@H](O)CC2CN1Cc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C19H29N3O2/c1-15-11-22-14-19(23)10-18(22)13-21(15)12-16-2-4-17(5-3-16)20-6-8-24-9-7-20/h2-5,15,18-19,23H,6-14H2,1H3/t15-,18?,19+/m0/s1
InChIKeyMIEOHUNGRBBVQZ-JMRRQPBMSA-N
MW331.46 g/mol
LogP1.16
Rot. Bonds3

About (3S,7R)-3-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol

(3S,7R)-3-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol (PubChem CID 110211341) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (3S,7R)-3-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol.

Molecular Properties

Compound Name(3S,7R)-3-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
PubChem CID110211341
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name(3S,7R)-3-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol
SMILESC[C@H]1CN2C[C@H](O)CC2CN1Cc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C19H29N3O2/c1-15-11-22-14-19(23)10-18(22)13-21(15)12-16-2-4-17(5-3-16)20-6-8-24-9-7-20/h2-5,15,18-19,23H,6-14H2,1H3/t15-,18?,19+/m0/s1
InChIKeyMIEOHUNGRBBVQZ-JMRRQPBMSA-N
XLogP1.16
TPSA39.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,7R)-3-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The IUPAC name of (3S,7R)-3-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol (CID 110211341) is (3S,7R)-3-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol.
What is the SMILES notation for (3S,7R)-3-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The canonical SMILES for (3S,7R)-3-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol is C[C@H]1CN2C[C@H](O)CC2CN1Cc1ccc(N2CCOCC2)cc1.
What is the InChIKey of (3S,7R)-3-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
The InChIKey is MIEOHUNGRBBVQZ-JMRRQPBMSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-15-11-22-14-19(23)10-18(22)13-21(15)12-16-2-4-17(5-3-16)20-6-8-24-9-7-20/h2-5,15,18-19,23H,6-14H2,1H3/t15-,18?,19+/m0/s1.
What are the key properties of (3S,7R)-3-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol?
(3S,7R)-3-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol has a molecular weight of 331.46 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-3-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-ol is sourced from PubChem (CID 110211341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).