N-[(3S,4S)-1-ethyl-4-phenylpiperidin-3-yl]-3-(4-propan-2-yloxyphenyl)-1H-indazole-5-carboxamide

C30H34N4O2 — CID 70652275

IUPACN-[(3S,4S)-1-ethyl-4-phenylpiperidin-3-yl]-3-(4-propan-2-yloxyphenyl)-1H-indazole-5-carboxamide
SMILESCCN1CC[C@@H](c2ccccc2)[C@H](NC(=O)c2ccc3[nH]nc(-c4ccc(OC(C)C)cc4)c3c2)C1
InChIInChI=1S/C30H34N4O2/c1-4-34-17-16-25(21-8-6-5-7-9-21)28(19-34)31-30(35)23-12-15-27-26(18-23)29(33-32-27)22-10-13-24(14-11-22)36-20(2)3/h5-15,18,20,25,28H,4,16-17,19H2,1-3H3,(H,31,35)(H,32,33)/t25-,28+/m0/s1
InChIKeyVWHNCUHKOBNLGO-LBNVMWSVSA-N
MW482.63 g/mol
LogP5.62
Rot. Bonds7

About N-[(3S,4S)-1-ethyl-4-phenylpiperidin-3-yl]-3-(4-propan-2-yloxyphenyl)-1H-indazole-5-carboxamide

N-[(3S,4S)-1-ethyl-4-phenylpiperidin-3-yl]-3-(4-propan-2-yloxyphenyl)-1H-indazole-5-carboxamide (PubChem CID 70652275) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is N-[(3S,4S)-1-ethyl-4-phenylpiperidin-3-yl]-3-(4-propan-2-yloxyphenyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-1-ethyl-4-phenylpiperidin-3-yl]-3-(4-propan-2-yloxyphenyl)-1H-indazole-5-carboxamide
PubChem CID70652275
Molecular FormulaC30H34N4O2
Molecular Weight482.63 g/mol
Exact Mass482.27
IUPAC NameN-[(3S,4S)-1-ethyl-4-phenylpiperidin-3-yl]-3-(4-propan-2-yloxyphenyl)-1H-indazole-5-carboxamide
SMILESCCN1CC[C@@H](c2ccccc2)[C@H](NC(=O)c2ccc3[nH]nc(-c4ccc(OC(C)C)cc4)c3c2)C1
InChIInChI=1S/C30H34N4O2/c1-4-34-17-16-25(21-8-6-5-7-9-21)28(19-34)31-30(35)23-12-15-27-26(18-23)29(33-32-27)22-10-13-24(14-11-22)36-20(2)3/h5-15,18,20,25,28H,4,16-17,19H2,1-3H3,(H,31,35)(H,32,33)/t25-,28+/m0/s1
InChIKeyVWHNCUHKOBNLGO-LBNVMWSVSA-N
XLogP5.62
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-1-ethyl-4-phenylpiperidin-3-yl]-3-(4-propan-2-yloxyphenyl)-1H-indazole-5-carboxamide?
The IUPAC name of N-[(3S,4S)-1-ethyl-4-phenylpiperidin-3-yl]-3-(4-propan-2-yloxyphenyl)-1H-indazole-5-carboxamide (CID 70652275) is N-[(3S,4S)-1-ethyl-4-phenylpiperidin-3-yl]-3-(4-propan-2-yloxyphenyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for N-[(3S,4S)-1-ethyl-4-phenylpiperidin-3-yl]-3-(4-propan-2-yloxyphenyl)-1H-indazole-5-carboxamide?
The canonical SMILES for N-[(3S,4S)-1-ethyl-4-phenylpiperidin-3-yl]-3-(4-propan-2-yloxyphenyl)-1H-indazole-5-carboxamide is CCN1CC[C@@H](c2ccccc2)[C@H](NC(=O)c2ccc3[nH]nc(-c4ccc(OC(C)C)cc4)c3c2)C1.
What is the InChIKey of N-[(3S,4S)-1-ethyl-4-phenylpiperidin-3-yl]-3-(4-propan-2-yloxyphenyl)-1H-indazole-5-carboxamide?
The InChIKey is VWHNCUHKOBNLGO-LBNVMWSVSA-N. The full InChI is InChI=1S/C30H34N4O2/c1-4-34-17-16-25(21-8-6-5-7-9-21)28(19-34)31-30(35)23-12-15-27-26(18-23)29(33-32-27)22-10-13-24(14-11-22)36-20(2)3/h5-15,18,20,25,28H,4,16-17,19H2,1-3H3,(H,31,35)(H,32,33)/t25-,28+/m0/s1.
What are the key properties of N-[(3S,4S)-1-ethyl-4-phenylpiperidin-3-yl]-3-(4-propan-2-yloxyphenyl)-1H-indazole-5-carboxamide?
N-[(3S,4S)-1-ethyl-4-phenylpiperidin-3-yl]-3-(4-propan-2-yloxyphenyl)-1H-indazole-5-carboxamide has a molecular weight of 482.63 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-1-ethyl-4-phenylpiperidin-3-yl]-3-(4-propan-2-yloxyphenyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 70652275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).