N-[[1-[[2-[[6-[(3S,4R)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide

C30H36Cl2N6O3 — CID 146241285

IUPACN-[[1-[[2-[[6-[(3S,4R)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
SMILESCC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4C[C@H](CN)[C@@H](O)C4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C30H36Cl2N6O3/c1-19(39)34-14-20-4-6-37(7-5-20)16-21-8-27(22-10-24(31)12-25(32)11-22)36-30(9-21)41-26-2-3-29(35-15-26)38-17-23(13-33)28(40)18-38/h2-3,8-12,15,20,23,28,40H,4-7,13-14,16-18,33H2,1H3,(H,34,39)/t23-,28-/m0/s1
InChIKeySXKBLOKHWPIADJ-FIPFOOKPSA-N
MW599.56 g/mol
LogP4.35
Rot. Bonds9

About N-[[1-[[2-[[6-[(3S,4R)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide

N-[[1-[[2-[[6-[(3S,4R)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide (PubChem CID 146241285) has the molecular formula C30H36Cl2N6O3 and a molecular weight of 599.56 g/mol. Its IUPAC name is N-[[1-[[2-[[6-[(3S,4R)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-[[2-[[6-[(3S,4R)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
PubChem CID146241285
Molecular FormulaC30H36Cl2N6O3
Molecular Weight599.56 g/mol
Exact Mass598.22
IUPAC NameN-[[1-[[2-[[6-[(3S,4R)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
SMILESCC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4C[C@H](CN)[C@@H](O)C4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C30H36Cl2N6O3/c1-19(39)34-14-20-4-6-37(7-5-20)16-21-8-27(22-10-24(31)12-25(32)11-22)36-30(9-21)41-26-2-3-29(35-15-26)38-17-23(13-33)28(40)18-38/h2-3,8-12,15,20,23,28,40H,4-7,13-14,16-18,33H2,1H3,(H,34,39)/t23-,28-/m0/s1
InChIKeySXKBLOKHWPIADJ-FIPFOOKPSA-N
XLogP4.35
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.56
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[1-[[2-[[6-[(3S,4R)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide with MolForge

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Related Compounds

(3R,4S)-N-((5-chloro-2-(3-methoxypropyl)pyridin-4-yl)methyl)-N-cyclopropyl-4-(6-((R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl)pyridin-3-yl)piperidine-3-carboxamide
CID 52947917
3-[4-[5-[[4-[[4-(Acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
CID 146241094
3-[4-[5-[[6-(3,5-Dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoic acid
CID 146241105
2-[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
CID 146241161
N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
CID 146241215
3-[4-[5-[[6-(3,5-Dichlorophenyl)-4-[[4-[(methoxycarbonylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
CID 146241243
GSK Furin Inhibitor
CID 146241701
4-[4-[5-[[4-[[4-(Acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylbutanoic acid
CID 146241784
5-chloro-4-(((3R,4S)-N-cyclopropyl-4-(6-((S)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl)pyridin-3-yl)piperidine-3-carboxamido)methyl)-2-(3-methoxypropyl)pyridine 1-oxide
CID 52940643
5-chloro-4-(((3R,4S)-N-cyclopropyl-4-(6-((R)-3-(2,6-dichloro-4-methylphenoxy)pyrrolidin-1-yl)pyridin-3-yl)piperidine-3-carboxamido)methyl)-2-(3-methoxypropyl)pyridine 1-oxide
CID 52944254
US11773078, Example 250
CID 146241322
2-[4-[5-[[4-[[4-(Acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]acetic acid
CID 146241476

Frequently Asked Questions

What is the IUPAC name of N-[[1-[[2-[[6-[(3S,4R)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?
The IUPAC name of N-[[1-[[2-[[6-[(3S,4R)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide (CID 146241285) is N-[[1-[[2-[[6-[(3S,4R)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-[[2-[[6-[(3S,4R)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?
The canonical SMILES for N-[[1-[[2-[[6-[(3S,4R)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide is CC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4C[C@H](CN)[C@@H](O)C4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of N-[[1-[[2-[[6-[(3S,4R)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?
The InChIKey is SXKBLOKHWPIADJ-FIPFOOKPSA-N. The full InChI is InChI=1S/C30H36Cl2N6O3/c1-19(39)34-14-20-4-6-37(7-5-20)16-21-8-27(22-10-24(31)12-25(32)11-22)36-30(9-21)41-26-2-3-29(35-15-26)38-17-23(13-33)28(40)18-38/h2-3,8-12,15,20,23,28,40H,4-7,13-14,16-18,33H2,1H3,(H,34,39)/t23-,28-/m0/s1.
What are the key properties of N-[[1-[[2-[[6-[(3S,4R)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide?
N-[[1-[[2-[[6-[(3S,4R)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide has a molecular weight of 599.56 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[[2-[[6-[(3S,4R)-3-(aminomethyl)-4-hydroxypyrrolidin-1-yl]-3-pyridinyl]oxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide is sourced from PubChem (CID 146241285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).