N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methylfuran-2-carboxamide

C16H23ClN2O2 — CID 134697114

IUPACN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methylfuran-2-carboxamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)c3ccc(Cl)o3)C[C@@H]2C1
InChIInChI=1S/C16H23ClN2O2/c1-18(2)12-6-10-8-13(9-11(10)7-12)19(3)16(20)14-4-5-15(17)21-14/h4-5,10-13H,6-9H2,1-3H3/t10-,11+,12?,13?
InChIKeyKTZPMKFMQKAMFT-MPEURRAXSA-N
MW310.83 g/mol
LogP3.12
Rot. Bonds3

About N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methylfuran-2-carboxamide

N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methylfuran-2-carboxamide (PubChem CID 134697114) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methylfuran-2-carboxamide
PubChem CID134697114
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC NameN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methylfuran-2-carboxamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)c3ccc(Cl)o3)C[C@@H]2C1
InChIInChI=1S/C16H23ClN2O2/c1-18(2)12-6-10-8-13(9-11(10)7-12)19(3)16(20)14-4-5-15(17)21-14/h4-5,10-13H,6-9H2,1-3H3/t10-,11+,12?,13?
InChIKeyKTZPMKFMQKAMFT-MPEURRAXSA-N
XLogP3.12
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methylfuran-2-carboxamide?
The IUPAC name of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methylfuran-2-carboxamide (CID 134697114) is N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methylfuran-2-carboxamide.
What is the SMILES notation for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methylfuran-2-carboxamide?
The canonical SMILES for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methylfuran-2-carboxamide is CN(C)C1C[C@@H]2CC(N(C)C(=O)c3ccc(Cl)o3)C[C@@H]2C1.
What is the InChIKey of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methylfuran-2-carboxamide?
The InChIKey is KTZPMKFMQKAMFT-MPEURRAXSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-18(2)12-6-10-8-13(9-11(10)7-12)19(3)16(20)14-4-5-15(17)21-14/h4-5,10-13H,6-9H2,1-3H3/t10-,11+,12?,13?.
What are the key properties of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methylfuran-2-carboxamide?
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methylfuran-2-carboxamide has a molecular weight of 310.83 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methylfuran-2-carboxamide is sourced from PubChem (CID 134697114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).