(3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one

C34H43N5O2 — CID 66791522

IUPAC(3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4ccc(N(C)C)nc4)cc3)C2)nc2ccccc21
InChIInChI=1S/C34H43N5O2/c1-25(21-26-12-14-27(15-13-26)28-16-17-32(35-23-28)37(2)3)22-33(40)38-18-7-9-29(24-38)34-36-30-10-5-6-11-31(30)39(34)19-8-20-41-4/h5-6,10-17,23,25,29H,7-9,18-22,24H2,1-4H3/t25-,29-/m1/s1
InChIKeyYXBNRBUWHAHFTB-VAVYLYDRSA-N
MW553.75 g/mol
LogP6.18
Rot. Bonds11

About (3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one

(3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 66791522) has the molecular formula C34H43N5O2 and a molecular weight of 553.75 g/mol. Its IUPAC name is (3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID66791522
Molecular FormulaC34H43N5O2
Molecular Weight553.75 g/mol
Exact Mass553.34
IUPAC Name(3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCOCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4ccc(N(C)C)nc4)cc3)C2)nc2ccccc21
InChIInChI=1S/C34H43N5O2/c1-25(21-26-12-14-27(15-13-26)28-16-17-32(35-23-28)37(2)3)22-33(40)38-18-7-9-29(24-38)34-36-30-10-5-6-11-31(30)39(34)19-8-20-41-4/h5-6,10-17,23,25,29H,7-9,18-22,24H2,1-4H3/t25-,29-/m1/s1
InChIKeyYXBNRBUWHAHFTB-VAVYLYDRSA-N
XLogP6.18
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.75
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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Tinodasertib
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4-[8-Azanyl-3-[(3~{r})-1-(3-Methyloxetan-3-Yl)carbonylpiperidin-3-Yl]imidazo[1,5-A]pyrazin-1-Yl]-~{n}-[4-(Trifluoromethyl)pyridin-2-Yl]benzamide
CID 71222614
Imidazopyridine 12a
CID 5329347
Imidazopyridine 12b
CID 5329348
Imidazopyridine 12c
CID 5329349
Imidazopyridine 18d
CID 5329354
7,8-Dimethyl-4-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 10453303
2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-1-piperidyl]propan-1-one
CID 53260398
US9718828, Example, 398
CID 71225940
1-[(3~{r})-3-(1~{h}-Benzimidazol-2-Yl)morpholin-4-Yl]-3-[2-(4-Methyl-2-Phenyl-Phenyl)-1~{h}-Pyrrolo[2,3-B]pyridin-3-Yl]propan-1-One
CID 123132902
US9758524, Example 93
CID 71607919

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of (3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one (CID 66791522) is (3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for (3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for (3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one is COCCCn1c([C@@H]2CCCN(C(=O)C[C@H](C)Cc3ccc(-c4ccc(N(C)C)nc4)cc3)C2)nc2ccccc21.
What is the InChIKey of (3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is YXBNRBUWHAHFTB-VAVYLYDRSA-N. The full InChI is InChI=1S/C34H43N5O2/c1-25(21-26-12-14-27(15-13-26)28-16-17-32(35-23-28)37(2)3)22-33(40)38-18-7-9-29(24-38)34-36-30-10-5-6-11-31(30)39(34)19-8-20-41-4/h5-6,10-17,23,25,29H,7-9,18-22,24H2,1-4H3/t25-,29-/m1/s1.
What are the key properties of (3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one?
(3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 553.75 g/mol, XLogP of 6.18, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-[6-(dimethylamino)-3-pyridinyl]phenyl]-1-[(3R)-3-[1-(3-methoxypropyl)benzimidazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 66791522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).