1-[(2S,4S)-4-[4-(morpholin-4-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one

C26H36N6O3 — CID 71457240

IUPAC1-[(2S,4S)-4-[4-(morpholin-4-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C([C@@H]1C[C@H](n2cc(CN3CCOCC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIInChI=1S/C26H36N6O3/c33-25(10-6-9-21-7-2-1-3-8-21)31-20-23(17-24(31)26(34)30-11-4-5-12-30)32-19-22(27-28-32)18-29-13-15-35-16-14-29/h1-3,7-8,19,23-24H,4-6,9-18,20H2/t23-,24-/m0/s1
InChIKeyFHDVBADBEQSCNW-ZEQRLZLVSA-N
MW480.61 g/mol
LogP1.90
Rot. Bonds8

About 1-[(2S,4S)-4-[4-(morpholin-4-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one

1-[(2S,4S)-4-[4-(morpholin-4-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (PubChem CID 71457240) has the molecular formula C26H36N6O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is 1-[(2S,4S)-4-[4-(morpholin-4-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(2S,4S)-4-[4-(morpholin-4-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
PubChem CID71457240
Molecular FormulaC26H36N6O3
Molecular Weight480.61 g/mol
Exact Mass480.28
IUPAC Name1-[(2S,4S)-4-[4-(morpholin-4-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
SMILESO=C([C@@H]1C[C@H](n2cc(CN3CCOCC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1
InChIInChI=1S/C26H36N6O3/c33-25(10-6-9-21-7-2-1-3-8-21)31-20-23(17-24(31)26(34)30-11-4-5-12-30)32-19-22(27-28-32)18-29-13-15-35-16-14-29/h1-3,7-8,19,23-24H,4-6,9-18,20H2/t23-,24-/m0/s1
InChIKeyFHDVBADBEQSCNW-ZEQRLZLVSA-N
XLogP1.90
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-4-[4-(morpholin-4-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(2S,4S)-4-[4-(morpholin-4-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one (CID 71457240) is 1-[(2S,4S)-4-[4-(morpholin-4-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(2S,4S)-4-[4-(morpholin-4-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(2S,4S)-4-[4-(morpholin-4-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is O=C([C@@H]1C[C@H](n2cc(CN3CCOCC3)nn2)CN1C(=O)CCCc1ccccc1)N1CCCC1.
What is the InChIKey of 1-[(2S,4S)-4-[4-(morpholin-4-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
The InChIKey is FHDVBADBEQSCNW-ZEQRLZLVSA-N. The full InChI is InChI=1S/C26H36N6O3/c33-25(10-6-9-21-7-2-1-3-8-21)31-20-23(17-24(31)26(34)30-11-4-5-12-30)32-19-22(27-28-32)18-29-13-15-35-16-14-29/h1-3,7-8,19,23-24H,4-6,9-18,20H2/t23-,24-/m0/s1.
What are the key properties of 1-[(2S,4S)-4-[4-(morpholin-4-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one?
1-[(2S,4S)-4-[4-(morpholin-4-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one has a molecular weight of 480.61 g/mol, XLogP of 1.90, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-4-[4-(morpholin-4-ylmethyl)triazol-1-yl]-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 71457240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).