N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-(1-pentanoylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide

C48H60N10O5 — CID 129072551

IUPACN-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-(1-pentanoylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide
SMILESCCCCC(=O)N1CCC(C[C@H](NC(=O)[C@@H](Cc2cc(C)c3[nH]ncc3c2)NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C48H60N10O5/c1-3-4-9-43(59)56-18-12-33(13-19-56)28-42(47(62)57-24-22-55(23-25-57)38-10-16-49-17-11-38)52-46(61)41(29-34-26-32(2)44-37(27-34)31-50-54-44)53-48(63)58-20-14-35(15-21-58)39-30-36-7-5-6-8-40(36)51-45(39)60/h5-8,10-11,16-17,26-27,30-31,33,35,41-42H,3-4,9,12-15,18-25,28-29H2,1-2H3,(H,50,54)(H,51,60)(H,52,61)(H,53,63)/t41-,42+/m1/s1
InChIKeyUTGSAOCPUHBZKU-HLFYWILQSA-N
MW857.07 g/mol
LogP5.26
Rot. Bonds13

About N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-(1-pentanoylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide

N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-(1-pentanoylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide (PubChem CID 129072551) has the molecular formula C48H60N10O5 and a molecular weight of 857.07 g/mol. Its IUPAC name is N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-(1-pentanoylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-(1-pentanoylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide
PubChem CID129072551
Molecular FormulaC48H60N10O5
Molecular Weight857.07 g/mol
Exact Mass856.47
IUPAC NameN-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-(1-pentanoylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide
SMILESCCCCC(=O)N1CCC(C[C@H](NC(=O)[C@@H](Cc2cc(C)c3[nH]ncc3c2)NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C48H60N10O5/c1-3-4-9-43(59)56-18-12-33(13-19-56)28-42(47(62)57-24-22-55(23-25-57)38-10-16-49-17-11-38)52-46(61)41(29-34-26-32(2)44-37(27-34)31-50-54-44)53-48(63)58-20-14-35(15-21-58)39-30-36-7-5-6-8-40(36)51-45(39)60/h5-8,10-11,16-17,26-27,30-31,33,35,41-42H,3-4,9,12-15,18-25,28-29H2,1-2H3,(H,50,54)(H,51,60)(H,52,61)(H,53,63)/t41-,42+/m1/s1
InChIKeyUTGSAOCPUHBZKU-HLFYWILQSA-N
XLogP5.26
TPSA179.73 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.07
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-(1-pentanoylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-(1-pentanoylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-(1-pentanoylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide (CID 129072551) is N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-(1-pentanoylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-(1-pentanoylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-(1-pentanoylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide is CCCCC(=O)N1CCC(C[C@H](NC(=O)[C@@H](Cc2cc(C)c3[nH]ncc3c2)NC(=O)N2CCC(c3cc4ccccc4[nH]c3=O)CC2)C(=O)N2CCN(c3ccncc3)CC2)CC1.
What is the InChIKey of N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-(1-pentanoylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide?
The InChIKey is UTGSAOCPUHBZKU-HLFYWILQSA-N. The full InChI is InChI=1S/C48H60N10O5/c1-3-4-9-43(59)56-18-12-33(13-19-56)28-42(47(62)57-24-22-55(23-25-57)38-10-16-49-17-11-38)52-46(61)41(29-34-26-32(2)44-37(27-34)31-50-54-44)53-48(63)58-20-14-35(15-21-58)39-30-36-7-5-6-8-40(36)51-45(39)60/h5-8,10-11,16-17,26-27,30-31,33,35,41-42H,3-4,9,12-15,18-25,28-29H2,1-2H3,(H,50,54)(H,51,60)(H,52,61)(H,53,63)/t41-,42+/m1/s1.
What are the key properties of N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-(1-pentanoylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide?
N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-(1-pentanoylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide has a molecular weight of 857.07 g/mol, XLogP of 5.26, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-[[(2S)-1-oxo-3-(1-pentanoylpiperidin-4-yl)-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]amino]propan-2-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 129072551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).