N-(3-aminopropyl)-N-[(R)-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide

C28H30ClN5O2 — CID 11840905

IUPACN-(3-aminopropyl)-N-[(R)-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)[C@@H](c2nn3ccc(Cl)c3c(=O)n2Cc2ccccc2)C2CC2)cc1
InChIInChI=1S/C28H30ClN5O2/c1-19-8-10-22(11-9-19)27(35)32(16-5-15-30)24(21-12-13-21)26-31-34-17-14-23(29)25(34)28(36)33(26)18-20-6-3-2-4-7-20/h2-4,6-11,14,17,21,24H,5,12-13,15-16,18,30H2,1H3/t24-/m1/s1
InChIKeyIKORZPHBTIOSSU-XMMPIXPASA-N
MW504.03 g/mol
LogP4.45
Rot. Bonds9

About N-(3-aminopropyl)-N-[(R)-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide

N-(3-aminopropyl)-N-[(R)-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide (PubChem CID 11840905) has the molecular formula C28H30ClN5O2 and a molecular weight of 504.03 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-[(R)-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-[(R)-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide
PubChem CID11840905
Molecular FormulaC28H30ClN5O2
Molecular Weight504.03 g/mol
Exact Mass503.21
IUPAC NameN-(3-aminopropyl)-N-[(R)-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(CCCN)[C@@H](c2nn3ccc(Cl)c3c(=O)n2Cc2ccccc2)C2CC2)cc1
InChIInChI=1S/C28H30ClN5O2/c1-19-8-10-22(11-9-19)27(35)32(16-5-15-30)24(21-12-13-21)26-31-34-17-14-23(29)25(34)28(36)33(26)18-20-6-3-2-4-7-20/h2-4,6-11,14,17,21,24H,5,12-13,15-16,18,30H2,1H3/t24-/m1/s1
InChIKeyIKORZPHBTIOSSU-XMMPIXPASA-N
XLogP4.45
TPSA85.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.03
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-[(R)-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide?
The IUPAC name of N-(3-aminopropyl)-N-[(R)-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide (CID 11840905) is N-(3-aminopropyl)-N-[(R)-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide.
What is the SMILES notation for N-(3-aminopropyl)-N-[(R)-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide?
The canonical SMILES for N-(3-aminopropyl)-N-[(R)-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide is Cc1ccc(C(=O)N(CCCN)[C@@H](c2nn3ccc(Cl)c3c(=O)n2Cc2ccccc2)C2CC2)cc1.
What is the InChIKey of N-(3-aminopropyl)-N-[(R)-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide?
The InChIKey is IKORZPHBTIOSSU-XMMPIXPASA-N. The full InChI is InChI=1S/C28H30ClN5O2/c1-19-8-10-22(11-9-19)27(35)32(16-5-15-30)24(21-12-13-21)26-31-34-17-14-23(29)25(34)28(36)33(26)18-20-6-3-2-4-7-20/h2-4,6-11,14,17,21,24H,5,12-13,15-16,18,30H2,1H3/t24-/m1/s1.
What are the key properties of N-(3-aminopropyl)-N-[(R)-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide?
N-(3-aminopropyl)-N-[(R)-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide has a molecular weight of 504.03 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-[(R)-(3-benzyl-5-chloro-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl)-cyclopropylmethyl]-4-methylbenzamide is sourced from PubChem (CID 11840905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).