(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C17H27N3O2 — CID 97460588

IUPAC(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCn1cc(CN2CC[C@@H]3O[C@H](COCC4CC4)CC[C@@H]32)cn1
InChIInChI=1S/C17H27N3O2/c1-19-9-14(8-18-19)10-20-7-6-17-16(20)5-4-15(22-17)12-21-11-13-2-3-13/h8-9,13,15-17H,2-7,10-12H2,1H3/t15-,16-,17-/m0/s1
InChIKeyFHGGPJVKIBCORM-ULQDDVLXSA-N
MW305.42 g/mol
LogP1.97
Rot. Bonds6

About (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97460588) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97460588
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCn1cc(CN2CC[C@@H]3O[C@H](COCC4CC4)CC[C@@H]32)cn1
InChIInChI=1S/C17H27N3O2/c1-19-9-14(8-18-19)10-20-7-6-17-16(20)5-4-15(22-17)12-21-11-13-2-3-13/h8-9,13,15-17H,2-7,10-12H2,1H3/t15-,16-,17-/m0/s1
InChIKeyFHGGPJVKIBCORM-ULQDDVLXSA-N
XLogP1.97
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Related Compounds

(3aR,5R,7aR)-5-(cyclopropylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97379156
(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 98894577
(3aS,5S,7aS)-1-(furan-3-ylmethyl)-5-[(1-methylpiperidin-4-yl)methoxymethyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97460610
(3aS,5R,7aS)-5-(cyclopropylmethoxymethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97461172
(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylimidazol-2-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155839824
[(3aS,5S,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 124821562
(3aR,5R,7aR)-1-[(5-methylfuran-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97404039
(5S)-1-[(5-methylfuran-2-yl)methyl]-5-(oxan-4-ylmethoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 134690478
[(3aS,5R,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]-(oxazinan-2-yl)methanone
CID 124814292
(3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 127023034
(3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97379169
(2R,3aS,6aS)-N-(cyclopropylmethyl)-4-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 171694101

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97460588) is (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Cn1cc(CN2CC[C@@H]3O[C@H](COCC4CC4)CC[C@@H]32)cn1.
What is the InChIKey of (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is FHGGPJVKIBCORM-ULQDDVLXSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-19-9-14(8-18-19)10-20-7-6-17-16(20)5-4-15(22-17)12-21-11-13-2-3-13/h8-9,13,15-17H,2-7,10-12H2,1H3/t15-,16-,17-/m0/s1.
What are the key properties of (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 305.42 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-5-(cyclopropylmethoxymethyl)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97460588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).