2-cyclopropyl-N-[(3R,4S)-3-[(3S)-3-methoxypiperidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine

C25H29N3O3 — CID 170958443

IUPAC2-cyclopropyl-N-[(3R,4S)-3-[(3S)-3-methoxypiperidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine
SMILESCO[C@H]1CCCN([C@H]2COc3ccccc3[C@@H]2Nc2cccc3nc(C4CC4)oc23)C1
InChIInChI=1S/C25H29N3O3/c1-29-17-6-5-13-28(14-17)21-15-30-22-10-3-2-7-18(22)23(21)26-19-8-4-9-20-24(19)31-25(27-20)16-11-12-16/h2-4,7-10,16-17,21,23,26H,5-6,11-15H2,1H3/t17-,21-,23-/m0/s1
InChIKeyOKXUDKPKHGJNNB-HYVJGQCMSA-N
MW419.53 g/mol
LogP4.73
Rot. Bonds5

About 2-cyclopropyl-N-[(3R,4S)-3-[(3S)-3-methoxypiperidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine

2-cyclopropyl-N-[(3R,4S)-3-[(3S)-3-methoxypiperidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine (PubChem CID 170958443) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(3R,4S)-3-[(3S)-3-methoxypiperidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine.

Molecular Properties

Compound Name2-cyclopropyl-N-[(3R,4S)-3-[(3S)-3-methoxypiperidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine
PubChem CID170958443
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name2-cyclopropyl-N-[(3R,4S)-3-[(3S)-3-methoxypiperidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine
SMILESCO[C@H]1CCCN([C@H]2COc3ccccc3[C@@H]2Nc2cccc3nc(C4CC4)oc23)C1
InChIInChI=1S/C25H29N3O3/c1-29-17-6-5-13-28(14-17)21-15-30-22-10-3-2-7-18(22)23(21)26-19-8-4-9-20-24(19)31-25(27-20)16-11-12-16/h2-4,7-10,16-17,21,23,26H,5-6,11-15H2,1H3/t17-,21-,23-/m0/s1
InChIKeyOKXUDKPKHGJNNB-HYVJGQCMSA-N
XLogP4.73
TPSA59.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(3R,4S)-3-[(3S)-3-methoxypiperidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine?
The IUPAC name of 2-cyclopropyl-N-[(3R,4S)-3-[(3S)-3-methoxypiperidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine (CID 170958443) is 2-cyclopropyl-N-[(3R,4S)-3-[(3S)-3-methoxypiperidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine.
What is the SMILES notation for 2-cyclopropyl-N-[(3R,4S)-3-[(3S)-3-methoxypiperidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine?
The canonical SMILES for 2-cyclopropyl-N-[(3R,4S)-3-[(3S)-3-methoxypiperidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine is CO[C@H]1CCCN([C@H]2COc3ccccc3[C@@H]2Nc2cccc3nc(C4CC4)oc23)C1.
What is the InChIKey of 2-cyclopropyl-N-[(3R,4S)-3-[(3S)-3-methoxypiperidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine?
The InChIKey is OKXUDKPKHGJNNB-HYVJGQCMSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-29-17-6-5-13-28(14-17)21-15-30-22-10-3-2-7-18(22)23(21)26-19-8-4-9-20-24(19)31-25(27-20)16-11-12-16/h2-4,7-10,16-17,21,23,26H,5-6,11-15H2,1H3/t17-,21-,23-/m0/s1.
What are the key properties of 2-cyclopropyl-N-[(3R,4S)-3-[(3S)-3-methoxypiperidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine?
2-cyclopropyl-N-[(3R,4S)-3-[(3S)-3-methoxypiperidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine has a molecular weight of 419.53 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(3R,4S)-3-[(3S)-3-methoxypiperidin-1-yl]-3,4-dihydro-2H-chromen-4-yl]-1,3-benzoxazol-7-amine is sourced from PubChem (CID 170958443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).