(2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide

C29H40N4O2 — CID 67248067

IUPAC(2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(NC(=O)[C@H]5NCC[C@@H]5O)CC4)n3)ccc21
InChIInChI=1S/C29H40N4O2/c1-28(2)13-14-29(3,4)22-18-19(8-9-21(22)28)23-6-5-7-25(32-23)33-16-11-20(12-17-33)31-27(35)26-24(34)10-15-30-26/h5-9,18,20,24,26,30,34H,10-17H2,1-4H3,(H,31,35)/t24-,26-/m0/s1
InChIKeyBKTGRKNMDGOXLE-AHWVRZQESA-N
MW476.67 g/mol
LogP3.91
Rot. Bonds4

About (2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide

(2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide (PubChem CID 67248067) has the molecular formula C29H40N4O2 and a molecular weight of 476.67 g/mol. Its IUPAC name is (2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide
PubChem CID67248067
Molecular FormulaC29H40N4O2
Molecular Weight476.67 g/mol
Exact Mass476.32
IUPAC Name(2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide
SMILESCC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(NC(=O)[C@H]5NCC[C@@H]5O)CC4)n3)ccc21
InChIInChI=1S/C29H40N4O2/c1-28(2)13-14-29(3,4)22-18-19(8-9-21(22)28)23-6-5-7-25(32-23)33-16-11-20(12-17-33)31-27(35)26-24(34)10-15-30-26/h5-9,18,20,24,26,30,34H,10-17H2,1-4H3,(H,31,35)/t24-,26-/m0/s1
InChIKeyBKTGRKNMDGOXLE-AHWVRZQESA-N
XLogP3.91
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide (CID 67248067) is (2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide is CC1(C)CCC(C)(C)c2cc(-c3cccc(N4CCC(NC(=O)[C@H]5NCC[C@@H]5O)CC4)n3)ccc21.
What is the InChIKey of (2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide?
The InChIKey is BKTGRKNMDGOXLE-AHWVRZQESA-N. The full InChI is InChI=1S/C29H40N4O2/c1-28(2)13-14-29(3,4)22-18-19(8-9-21(22)28)23-6-5-7-25(32-23)33-16-11-20(12-17-33)31-27(35)26-24(34)10-15-30-26/h5-9,18,20,24,26,30,34H,10-17H2,1-4H3,(H,31,35)/t24-,26-/m0/s1.
What are the key properties of (2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide?
(2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide has a molecular weight of 476.67 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-hydroxy-N-[1-[6-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2-pyridinyl]piperidin-4-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67248067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).