[(2S)-1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]methanone

C26H41N3O3 — CID 95668203

IUPAC[(2S)-1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]methanone
SMILESC[C@@H]1CN(C2CCN(C(=O)[C@@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)CC2)CCO1
InChIInChI=1S/C26H41N3O3/c1-18-17-28(9-10-32-18)22-4-7-27(8-5-22)24(30)23-3-2-6-29(23)25(31)26-14-19-11-20(15-26)13-21(12-19)16-26/h18-23H,2-17H2,1H3/t18-,19?,20?,21?,23+,26?/m1/s1
InChIKeyPVWOENMPGHRDFU-MVBJRAQVSA-N
MW443.63 g/mol
LogP2.91
Rot. Bonds3

About [(2S)-1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]methanone

[(2S)-1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]methanone (PubChem CID 95668203) has the molecular formula C26H41N3O3 and a molecular weight of 443.63 g/mol. Its IUPAC name is [(2S)-1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]methanone
PubChem CID95668203
Molecular FormulaC26H41N3O3
Molecular Weight443.63 g/mol
Exact Mass443.31
IUPAC Name[(2S)-1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]methanone
SMILESC[C@@H]1CN(C2CCN(C(=O)[C@@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)CC2)CCO1
InChIInChI=1S/C26H41N3O3/c1-18-17-28(9-10-32-18)22-4-7-27(8-5-22)24(30)23-3-2-6-29(23)25(31)26-14-19-11-20(15-26)13-21(12-19)16-26/h18-23H,2-17H2,1H3/t18-,19?,20?,21?,23+,26?/m1/s1
InChIKeyPVWOENMPGHRDFU-MVBJRAQVSA-N
XLogP2.91
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.63
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]methanone?
The IUPAC name of [(2S)-1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]methanone (CID 95668203) is [(2S)-1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [(2S)-1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]methanone?
The canonical SMILES for [(2S)-1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]methanone is C[C@@H]1CN(C2CCN(C(=O)[C@@H]3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)CC2)CCO1.
What is the InChIKey of [(2S)-1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]methanone?
The InChIKey is PVWOENMPGHRDFU-MVBJRAQVSA-N. The full InChI is InChI=1S/C26H41N3O3/c1-18-17-28(9-10-32-18)22-4-7-27(8-5-22)24(30)23-3-2-6-29(23)25(31)26-14-19-11-20(15-26)13-21(12-19)16-26/h18-23H,2-17H2,1H3/t18-,19?,20?,21?,23+,26?/m1/s1.
What are the key properties of [(2S)-1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]methanone?
[(2S)-1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]methanone has a molecular weight of 443.63 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(2R)-2-methylmorpholin-4-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 95668203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).