N-[1-(4-methylphenyl)-3-[[(1R)-3-methyl-1-[(2S,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]pyrazine-2-carboxamide

C30H41BN4O4 — CID 46865267

IUPACN-[1-(4-methylphenyl)-3-[[(1R)-3-methyl-1-[(2S,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]pyrazine-2-carboxamide
SMILESCc1ccc(C(CC(=O)N[C@@H](CC(C)C)B2O[C@H]3C4CC(C[C@]3(C)O2)C4(C)C)NC(=O)c2cnccn2)cc1
InChIInChI=1S/C30H41BN4O4/c1-18(2)13-25(31-38-27-22-14-21(29(22,4)5)16-30(27,6)39-31)35-26(36)15-23(20-9-7-19(3)8-10-20)34-28(37)24-17-32-11-12-33-24/h7-12,17-18,21-23,25,27H,13-16H2,1-6H3,(H,34,37)(H,35,36)/t21?,22?,23?,25-,27-,30-/m0/s1
InChIKeyMUWSABJLRHYWBP-FDNZRYBFSA-N
MW532.49 g/mol
LogP4.44
Rot. Bonds9

About N-[1-(4-methylphenyl)-3-[[(1R)-3-methyl-1-[(2S,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]pyrazine-2-carboxamide

N-[1-(4-methylphenyl)-3-[[(1R)-3-methyl-1-[(2S,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]pyrazine-2-carboxamide (PubChem CID 46865267) has the molecular formula C30H41BN4O4 and a molecular weight of 532.49 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)-3-[[(1R)-3-methyl-1-[(2S,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)-3-[[(1R)-3-methyl-1-[(2S,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]pyrazine-2-carboxamide
PubChem CID46865267
Molecular FormulaC30H41BN4O4
Molecular Weight532.49 g/mol
Exact Mass532.32
IUPAC NameN-[1-(4-methylphenyl)-3-[[(1R)-3-methyl-1-[(2S,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]pyrazine-2-carboxamide
SMILESCc1ccc(C(CC(=O)N[C@@H](CC(C)C)B2O[C@H]3C4CC(C[C@]3(C)O2)C4(C)C)NC(=O)c2cnccn2)cc1
InChIInChI=1S/C30H41BN4O4/c1-18(2)13-25(31-38-27-22-14-21(29(22,4)5)16-30(27,6)39-31)35-26(36)15-23(20-9-7-19(3)8-10-20)34-28(37)24-17-32-11-12-33-24/h7-12,17-18,21-23,25,27H,13-16H2,1-6H3,(H,34,37)(H,35,36)/t21?,22?,23?,25-,27-,30-/m0/s1
InChIKeyMUWSABJLRHYWBP-FDNZRYBFSA-N
XLogP4.44
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.49
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[1-(4-methylphenyl)-3-[[(1R)-3-methyl-1-[(2S,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)-3-[[(1R)-3-methyl-1-[(2S,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]pyrazine-2-carboxamide?
The IUPAC name of N-[1-(4-methylphenyl)-3-[[(1R)-3-methyl-1-[(2S,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]pyrazine-2-carboxamide (CID 46865267) is N-[1-(4-methylphenyl)-3-[[(1R)-3-methyl-1-[(2S,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[1-(4-methylphenyl)-3-[[(1R)-3-methyl-1-[(2S,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[1-(4-methylphenyl)-3-[[(1R)-3-methyl-1-[(2S,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]pyrazine-2-carboxamide is Cc1ccc(C(CC(=O)N[C@@H](CC(C)C)B2O[C@H]3C4CC(C[C@]3(C)O2)C4(C)C)NC(=O)c2cnccn2)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)-3-[[(1R)-3-methyl-1-[(2S,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]pyrazine-2-carboxamide?
The InChIKey is MUWSABJLRHYWBP-FDNZRYBFSA-N. The full InChI is InChI=1S/C30H41BN4O4/c1-18(2)13-25(31-38-27-22-14-21(29(22,4)5)16-30(27,6)39-31)35-26(36)15-23(20-9-7-19(3)8-10-20)34-28(37)24-17-32-11-12-33-24/h7-12,17-18,21-23,25,27H,13-16H2,1-6H3,(H,34,37)(H,35,36)/t21?,22?,23?,25-,27-,30-/m0/s1.
What are the key properties of N-[1-(4-methylphenyl)-3-[[(1R)-3-methyl-1-[(2S,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]pyrazine-2-carboxamide?
N-[1-(4-methylphenyl)-3-[[(1R)-3-methyl-1-[(2S,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]pyrazine-2-carboxamide has a molecular weight of 532.49 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)-3-[[(1R)-3-methyl-1-[(2S,6S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]pyrazine-2-carboxamide is sourced from PubChem (CID 46865267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).