[(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone

C19H30N4O2 — CID 98777352

IUPAC[(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
SMILESCc1oncc1C(=O)N1CC[C@H]2[C@H](C[C@@H](CN(C)C)N2CC2CC2)C1
InChIInChI=1S/C19H30N4O2/c1-13-17(9-20-25-13)19(24)22-7-6-18-15(11-22)8-16(12-21(2)3)23(18)10-14-4-5-14/h9,14-16,18H,4-8,10-12H2,1-3H3/t15-,16+,18+/m1/s1
InChIKeyXZMMSSKMWLSBTB-RYRKJORJSA-N
MW346.48 g/mol
LogP1.86
Rot. Bonds5

About [(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone

[(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone (PubChem CID 98777352) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is [(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
PubChem CID98777352
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name[(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone
SMILESCc1oncc1C(=O)N1CC[C@H]2[C@H](C[C@@H](CN(C)C)N2CC2CC2)C1
InChIInChI=1S/C19H30N4O2/c1-13-17(9-20-25-13)19(24)22-7-6-18-15(11-22)8-16(12-21(2)3)23(18)10-14-4-5-14/h9,14-16,18H,4-8,10-12H2,1-3H3/t15-,16+,18+/m1/s1
InChIKeyXZMMSSKMWLSBTB-RYRKJORJSA-N
XLogP1.86
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of [(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone (CID 98777352) is [(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for [(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for [(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone is Cc1oncc1C(=O)N1CC[C@H]2[C@H](C[C@@H](CN(C)C)N2CC2CC2)C1.
What is the InChIKey of [(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone?
The InChIKey is XZMMSSKMWLSBTB-RYRKJORJSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-13-17(9-20-25-13)19(24)22-7-6-18-15(11-22)8-16(12-21(2)3)23(18)10-14-4-5-14/h9,14-16,18H,4-8,10-12H2,1-3H3/t15-,16+,18+/m1/s1.
What are the key properties of [(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone?
[(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone has a molecular weight of 346.48 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3aR,7aS)-1-(cyclopropylmethyl)-2-[(dimethylamino)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 98777352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).