1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-4-carboxylic acid

C43H50N6O4 — CID 67516763

IUPAC1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-4-carboxylic acid
SMILESCN(CCN1CCC(C(=O)O)CC1)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccn2)c1
InChIInChI=1S/C43H50N6O4/c1-47(25-26-48-23-18-31(19-24-48)43(52)53)34-12-7-11-32(27-34)41(50)46-39-16-15-35(49-21-5-2-6-22-49)29-37(39)40-28-33(17-20-44-40)42(51)45-38-14-8-10-30-9-3-4-13-36(30)38/h3-4,7,9,11-13,15-17,20,27-29,31,38H,2,5-6,8,10,14,18-19,21-26H2,1H3,(H,45,51)(H,46,50)(H,52,53)/t38-/m0/s1
InChIKeyLVRBEFNWSYNWFI-LHEWISCISA-N
MW714.91 g/mol
LogP7.03
Rot. Bonds11

About 1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-4-carboxylic acid

1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-4-carboxylic acid (PubChem CID 67516763) has the molecular formula C43H50N6O4 and a molecular weight of 714.91 g/mol. Its IUPAC name is 1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-4-carboxylic acid
PubChem CID67516763
Molecular FormulaC43H50N6O4
Molecular Weight714.91 g/mol
Exact Mass714.39
IUPAC Name1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-4-carboxylic acid
SMILESCN(CCN1CCC(C(=O)O)CC1)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccn2)c1
InChIInChI=1S/C43H50N6O4/c1-47(25-26-48-23-18-31(19-24-48)43(52)53)34-12-7-11-32(27-34)41(50)46-39-16-15-35(49-21-5-2-6-22-49)29-37(39)40-28-33(17-20-44-40)42(51)45-38-14-8-10-30-9-3-4-13-36(30)38/h3-4,7,9,11-13,15-17,20,27-29,31,38H,2,5-6,8,10,14,18-19,21-26H2,1H3,(H,45,51)(H,46,50)(H,52,53)/t38-/m0/s1
InChIKeyLVRBEFNWSYNWFI-LHEWISCISA-N
XLogP7.03
TPSA118.11 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.91
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-4-carboxylic acid (CID 67516763) is 1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-4-carboxylic acid is CN(CCN1CCC(C(=O)O)CC1)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)N[C@H]3CCCc4ccccc43)ccn2)c1.
What is the InChIKey of 1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-4-carboxylic acid?
The InChIKey is LVRBEFNWSYNWFI-LHEWISCISA-N. The full InChI is InChI=1S/C43H50N6O4/c1-47(25-26-48-23-18-31(19-24-48)43(52)53)34-12-7-11-32(27-34)41(50)46-39-16-15-35(49-21-5-2-6-22-49)29-37(39)40-28-33(17-20-44-40)42(51)45-38-14-8-10-30-9-3-4-13-36(30)38/h3-4,7,9,11-13,15-17,20,27-29,31,38H,2,5-6,8,10,14,18-19,21-26H2,1H3,(H,45,51)(H,46,50)(H,52,53)/t38-/m0/s1.
What are the key properties of 1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-4-carboxylic acid?
1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-4-carboxylic acid has a molecular weight of 714.91 g/mol, XLogP of 7.03, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[N-methyl-3-[[4-piperidin-1-yl-2-[4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2-pyridinyl]phenyl]carbamoyl]anilino]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 67516763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).