N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-(4,5-dihydrobenzo[g]indazol-2-yl)pyridine-3-carboxamide

C29H27N5O4 — CID 67508784

IUPACN-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-(4,5-dihydrobenzo[g]indazol-2-yl)pyridine-3-carboxamide
SMILESNC(=O)C1(C(Cc2ccccc2)NC(=O)c2cccnc2-n2cc3c(n2)-c2ccccc2CC3)OCCO1
InChIInChI=1S/C29H27N5O4/c30-28(36)29(37-15-16-38-29)24(17-19-7-2-1-3-8-19)32-27(35)23-11-6-14-31-26(23)34-18-21-13-12-20-9-4-5-10-22(20)25(21)33-34/h1-11,14,18,24H,12-13,15-17H2,(H2,30,36)(H,32,35)
InChIKeyTYXRAKIMJPYLHL-UHFFFAOYSA-N
MW509.57 g/mol
LogP2.60
Rot. Bonds7

About N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-(4,5-dihydrobenzo[g]indazol-2-yl)pyridine-3-carboxamide

N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-(4,5-dihydrobenzo[g]indazol-2-yl)pyridine-3-carboxamide (PubChem CID 67508784) has the molecular formula C29H27N5O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-(4,5-dihydrobenzo[g]indazol-2-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-(4,5-dihydrobenzo[g]indazol-2-yl)pyridine-3-carboxamide
PubChem CID67508784
Molecular FormulaC29H27N5O4
Molecular Weight509.57 g/mol
Exact Mass509.21
IUPAC NameN-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-(4,5-dihydrobenzo[g]indazol-2-yl)pyridine-3-carboxamide
SMILESNC(=O)C1(C(Cc2ccccc2)NC(=O)c2cccnc2-n2cc3c(n2)-c2ccccc2CC3)OCCO1
InChIInChI=1S/C29H27N5O4/c30-28(36)29(37-15-16-38-29)24(17-19-7-2-1-3-8-19)32-27(35)23-11-6-14-31-26(23)34-18-21-13-12-20-9-4-5-10-22(20)25(21)33-34/h1-11,14,18,24H,12-13,15-17H2,(H2,30,36)(H,32,35)
InChIKeyTYXRAKIMJPYLHL-UHFFFAOYSA-N
XLogP2.60
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-(4,5-dihydrobenzo[g]indazol-2-yl)pyridine-3-carboxamide?
The IUPAC name of N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-(4,5-dihydrobenzo[g]indazol-2-yl)pyridine-3-carboxamide (CID 67508784) is N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-(4,5-dihydrobenzo[g]indazol-2-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-(4,5-dihydrobenzo[g]indazol-2-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-(4,5-dihydrobenzo[g]indazol-2-yl)pyridine-3-carboxamide is NC(=O)C1(C(Cc2ccccc2)NC(=O)c2cccnc2-n2cc3c(n2)-c2ccccc2CC3)OCCO1.
What is the InChIKey of N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-(4,5-dihydrobenzo[g]indazol-2-yl)pyridine-3-carboxamide?
The InChIKey is TYXRAKIMJPYLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O4/c30-28(36)29(37-15-16-38-29)24(17-19-7-2-1-3-8-19)32-27(35)23-11-6-14-31-26(23)34-18-21-13-12-20-9-4-5-10-22(20)25(21)33-34/h1-11,14,18,24H,12-13,15-17H2,(H2,30,36)(H,32,35).
What are the key properties of N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-(4,5-dihydrobenzo[g]indazol-2-yl)pyridine-3-carboxamide?
N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-(4,5-dihydrobenzo[g]indazol-2-yl)pyridine-3-carboxamide has a molecular weight of 509.57 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-carbamoyl-1,3-dioxolan-2-yl)-2-phenylethyl]-2-(4,5-dihydrobenzo[g]indazol-2-yl)pyridine-3-carboxamide is sourced from PubChem (CID 67508784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).