(3aS,6aS)-N-[2-(dimethylamino)ethyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid

C19H29N5O5 — CID 171710810

IUPAC(3aS,6aS)-N-[2-(dimethylamino)ethyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid
SMILESCN(C)CCNC(=O)[C@@]12COC[C@@H]1CN(C(=O)c1n[nH]c3c1CCC3)C2.O=CO
InChIInChI=1S/C18H27N5O3.CH2O2/c1-22(2)7-6-19-17(25)18-10-23(8-12(18)9-26-11-18)16(24)15-13-4-3-5-14(13)20-21-15;2-1-3/h12H,3-11H2,1-2H3,(H,19,25)(H,20,21);1H,(H,2,3)/t12-,18-;/m0./s1
InChIKeyOEBFURDRANPWFL-FQKOOVENSA-N
MW407.47 g/mol
LogP-0.63
Rot. Bonds5

About (3aS,6aS)-N-[2-(dimethylamino)ethyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid

(3aS,6aS)-N-[2-(dimethylamino)ethyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid (PubChem CID 171710810) has the molecular formula C19H29N5O5 and a molecular weight of 407.47 g/mol. Its IUPAC name is (3aS,6aS)-N-[2-(dimethylamino)ethyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid.

Molecular Properties

Compound Name(3aS,6aS)-N-[2-(dimethylamino)ethyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid
PubChem CID171710810
Molecular FormulaC19H29N5O5
Molecular Weight407.47 g/mol
Exact Mass407.22
IUPAC Name(3aS,6aS)-N-[2-(dimethylamino)ethyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid
SMILESCN(C)CCNC(=O)[C@@]12COC[C@@H]1CN(C(=O)c1n[nH]c3c1CCC3)C2.O=CO
InChIInChI=1S/C18H27N5O3.CH2O2/c1-22(2)7-6-19-17(25)18-10-23(8-12(18)9-26-11-18)16(24)15-13-4-3-5-14(13)20-21-15;2-1-3/h12H,3-11H2,1-2H3,(H,19,25)(H,20,21);1H,(H,2,3)/t12-,18-;/m0./s1
InChIKeyOEBFURDRANPWFL-FQKOOVENSA-N
XLogP-0.63
TPSA127.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,6aS)-N-[2-(dimethylamino)ethyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-N-[2-(dimethylamino)ethyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid?
The IUPAC name of (3aS,6aS)-N-[2-(dimethylamino)ethyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid (CID 171710810) is (3aS,6aS)-N-[2-(dimethylamino)ethyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid.
What is the SMILES notation for (3aS,6aS)-N-[2-(dimethylamino)ethyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid?
The canonical SMILES for (3aS,6aS)-N-[2-(dimethylamino)ethyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid is CN(C)CCNC(=O)[C@@]12COC[C@@H]1CN(C(=O)c1n[nH]c3c1CCC3)C2.O=CO.
What is the InChIKey of (3aS,6aS)-N-[2-(dimethylamino)ethyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid?
The InChIKey is OEBFURDRANPWFL-FQKOOVENSA-N. The full InChI is InChI=1S/C18H27N5O3.CH2O2/c1-22(2)7-6-19-17(25)18-10-23(8-12(18)9-26-11-18)16(24)15-13-4-3-5-14(13)20-21-15;2-1-3/h12H,3-11H2,1-2H3,(H,19,25)(H,20,21);1H,(H,2,3)/t12-,18-;/m0./s1.
What are the key properties of (3aS,6aS)-N-[2-(dimethylamino)ethyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid?
(3aS,6aS)-N-[2-(dimethylamino)ethyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid has a molecular weight of 407.47 g/mol, XLogP of -0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-N-[2-(dimethylamino)ethyl]-5-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide;formic acid is sourced from PubChem (CID 171710810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).