N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(7-oxo-2,3,4,8-tetrahydrothiopyrano[2,3-b]pyridin-6-yl)piperidine-1-carboxamide

C34H46N8O3S — CID 172562788

IUPACN-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(7-oxo-2,3,4,8-tetrahydrothiopyrano[2,3-b]pyridin-6-yl)piperidine-1-carboxamide
SMILESCc1cc(C[C@@H](NC(=O)N2CCC(c3cc4c([nH]c3=O)SCCC4)CC2)C(=O)N2CCN(C3CCNCC3)CC2)cc2cn[nH]c12
InChIInChI=1S/C34H46N8O3S/c1-22-17-23(18-26-21-36-39-30(22)26)19-29(33(44)41-14-12-40(13-15-41)27-4-8-35-9-5-27)37-34(45)42-10-6-24(7-11-42)28-20-25-3-2-16-46-32(25)38-31(28)43/h17-18,20-21,24,27,29,35H,2-16,19H2,1H3,(H,36,39)(H,37,45)(H,38,43)/t29-/m1/s1
InChIKeySQEOYWQAZKNHKV-GDLZYMKVSA-N
MW646.86 g/mol
LogP2.99
Rot. Bonds6

About N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(7-oxo-2,3,4,8-tetrahydrothiopyrano[2,3-b]pyridin-6-yl)piperidine-1-carboxamide

N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(7-oxo-2,3,4,8-tetrahydrothiopyrano[2,3-b]pyridin-6-yl)piperidine-1-carboxamide (PubChem CID 172562788) has the molecular formula C34H46N8O3S and a molecular weight of 646.86 g/mol. Its IUPAC name is N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(7-oxo-2,3,4,8-tetrahydrothiopyrano[2,3-b]pyridin-6-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(7-oxo-2,3,4,8-tetrahydrothiopyrano[2,3-b]pyridin-6-yl)piperidine-1-carboxamide
PubChem CID172562788
Molecular FormulaC34H46N8O3S
Molecular Weight646.86 g/mol
Exact Mass646.34
IUPAC NameN-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(7-oxo-2,3,4,8-tetrahydrothiopyrano[2,3-b]pyridin-6-yl)piperidine-1-carboxamide
SMILESCc1cc(C[C@@H](NC(=O)N2CCC(c3cc4c([nH]c3=O)SCCC4)CC2)C(=O)N2CCN(C3CCNCC3)CC2)cc2cn[nH]c12
InChIInChI=1S/C34H46N8O3S/c1-22-17-23(18-26-21-36-39-30(22)26)19-29(33(44)41-14-12-40(13-15-41)27-4-8-35-9-5-27)37-34(45)42-10-6-24(7-11-42)28-20-25-3-2-16-46-32(25)38-31(28)43/h17-18,20-21,24,27,29,35H,2-16,19H2,1H3,(H,36,39)(H,37,45)(H,38,43)/t29-/m1/s1
InChIKeySQEOYWQAZKNHKV-GDLZYMKVSA-N
XLogP2.99
TPSA129.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.86
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(7-oxo-2,3,4,8-tetrahydrothiopyrano[2,3-b]pyridin-6-yl)piperidine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)piperidine-1-carboxamide
CID 172562800
N-[(2R)-3-(3-deuterio-7-methyl-1H-indazol-5-yl)-1-oxo-1-[4-[1-(trideuteriomethyl)piperidin-4-yl]piperazin-1-yl]propan-2-yl]-4-(6-oxo-3,7-dihydro-2H-thieno[2,3-b]pyridin-5-yl)piperidine-1-carboxamide
CID 172562789
N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 175525696
4-[3,5-bis(trifluoromethyl)phenyl]-N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperazine-1-carboxamide
CID 127027501
N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(8-piperidin-4-yl-2,8-diazaspiro[4.5]decan-2-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 135347359
N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 10077700
tert-butyl N-[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 175525691
N-[(2R)-1-[8-[(2R)-2-(methylamino)propanoyl]-2,8-diazaspiro[4.5]decan-2-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carboxamide
CID 129073484
[1-methyl-4-[4-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-1H-quinolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]piperidin-1-ium-1-yl]methyl N-hexyl-N-methylcarbamate
CID 166707105
N-[1-[4-(4-fluorocyclohexyl)piperazin-1-yl]-3-(7-methyl-1H-indazol-5-yl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 58984821
N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(8-piperidin-4-yl-2,8-diazaspiro[4.5]decan-2-yl)propan-2-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 135347494
[3-[1-[[3-(7-methyl-1H-indazol-5-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]carbamoyl]piperidin-4-yl]-2-oxoquinolin-1-yl]methyl pent-4-enyl carbonate
CID 166706942

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(7-oxo-2,3,4,8-tetrahydrothiopyrano[2,3-b]pyridin-6-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(7-oxo-2,3,4,8-tetrahydrothiopyrano[2,3-b]pyridin-6-yl)piperidine-1-carboxamide (CID 172562788) is N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(7-oxo-2,3,4,8-tetrahydrothiopyrano[2,3-b]pyridin-6-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(7-oxo-2,3,4,8-tetrahydrothiopyrano[2,3-b]pyridin-6-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(7-oxo-2,3,4,8-tetrahydrothiopyrano[2,3-b]pyridin-6-yl)piperidine-1-carboxamide is Cc1cc(C[C@@H](NC(=O)N2CCC(c3cc4c([nH]c3=O)SCCC4)CC2)C(=O)N2CCN(C3CCNCC3)CC2)cc2cn[nH]c12.
What is the InChIKey of N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(7-oxo-2,3,4,8-tetrahydrothiopyrano[2,3-b]pyridin-6-yl)piperidine-1-carboxamide?
The InChIKey is SQEOYWQAZKNHKV-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H46N8O3S/c1-22-17-23(18-26-21-36-39-30(22)26)19-29(33(44)41-14-12-40(13-15-41)27-4-8-35-9-5-27)37-34(45)42-10-6-24(7-11-42)28-20-25-3-2-16-46-32(25)38-31(28)43/h17-18,20-21,24,27,29,35H,2-16,19H2,1H3,(H,36,39)(H,37,45)(H,38,43)/t29-/m1/s1.
What are the key properties of N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(7-oxo-2,3,4,8-tetrahydrothiopyrano[2,3-b]pyridin-6-yl)piperidine-1-carboxamide?
N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(7-oxo-2,3,4,8-tetrahydrothiopyrano[2,3-b]pyridin-6-yl)piperidine-1-carboxamide has a molecular weight of 646.86 g/mol, XLogP of 2.99, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]-4-(7-oxo-2,3,4,8-tetrahydrothiopyrano[2,3-b]pyridin-6-yl)piperidine-1-carboxamide is sourced from PubChem (CID 172562788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).