N-(2-piperidin-1-ylethyl)-9-[2-[4-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide

C50H62N10O2 — CID 44577355

IUPACN-(2-piperidin-1-ylethyl)-9-[2-[4-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide
SMILESO=C(NCCN1CCCCC1)c1cccc2c(NCCN3CCN(CCNc4c5ccccc5nc5c(C(=O)NCCN6CCCCC6)cccc45)CC3)c3ccccc3nc12
InChIInChI=1S/C50H62N10O2/c61-49(53-23-31-57-25-7-1-8-26-57)41-17-11-15-39-45(37-13-3-5-19-43(37)55-47(39)41)51-21-29-59-33-35-60(36-34-59)30-22-52-46-38-14-4-6-20-44(38)56-48-40(46)16-12-18-42(48)50(62)54-24-32-58-27-9-2-10-28-58/h3-6,11-20H,1-2,7-10,21-36H2,(H,51,55)(H,52,56)(H,53,61)(H,54,62)
InChIKeyUTTNIZXLWOVVEL-UHFFFAOYSA-N
MW835.11 g/mol
LogP6.66
Rot. Bonds16

About N-(2-piperidin-1-ylethyl)-9-[2-[4-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide

N-(2-piperidin-1-ylethyl)-9-[2-[4-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide (PubChem CID 44577355) has the molecular formula C50H62N10O2 and a molecular weight of 835.11 g/mol. Its IUPAC name is N-(2-piperidin-1-ylethyl)-9-[2-[4-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide.

Molecular Properties

Compound NameN-(2-piperidin-1-ylethyl)-9-[2-[4-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide
PubChem CID44577355
Molecular FormulaC50H62N10O2
Molecular Weight835.11 g/mol
Exact Mass834.51
IUPAC NameN-(2-piperidin-1-ylethyl)-9-[2-[4-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide
SMILESO=C(NCCN1CCCCC1)c1cccc2c(NCCN3CCN(CCNc4c5ccccc5nc5c(C(=O)NCCN6CCCCC6)cccc45)CC3)c3ccccc3nc12
InChIInChI=1S/C50H62N10O2/c61-49(53-23-31-57-25-7-1-8-26-57)41-17-11-15-39-45(37-13-3-5-19-43(37)55-47(39)41)51-21-29-59-33-35-60(36-34-59)30-22-52-46-38-14-4-6-20-44(38)56-48-40(46)16-12-18-42(48)50(62)54-24-32-58-27-9-2-10-28-58/h3-6,11-20H,1-2,7-10,21-36H2,(H,51,55)(H,52,56)(H,53,61)(H,54,62)
InChIKeyUTTNIZXLWOVVEL-UHFFFAOYSA-N
XLogP6.66
TPSA121.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.11
LogP ≤ 56.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-piperidin-1-ylethyl)-9-[2-[4-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide?
The IUPAC name of N-(2-piperidin-1-ylethyl)-9-[2-[4-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide (CID 44577355) is N-(2-piperidin-1-ylethyl)-9-[2-[4-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide.
What is the SMILES notation for N-(2-piperidin-1-ylethyl)-9-[2-[4-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide?
The canonical SMILES for N-(2-piperidin-1-ylethyl)-9-[2-[4-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide is O=C(NCCN1CCCCC1)c1cccc2c(NCCN3CCN(CCNc4c5ccccc5nc5c(C(=O)NCCN6CCCCC6)cccc45)CC3)c3ccccc3nc12.
What is the InChIKey of N-(2-piperidin-1-ylethyl)-9-[2-[4-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide?
The InChIKey is UTTNIZXLWOVVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62N10O2/c61-49(53-23-31-57-25-7-1-8-26-57)41-17-11-15-39-45(37-13-3-5-19-43(37)55-47(39)41)51-21-29-59-33-35-60(36-34-59)30-22-52-46-38-14-4-6-20-44(38)56-48-40(46)16-12-18-42(48)50(62)54-24-32-58-27-9-2-10-28-58/h3-6,11-20H,1-2,7-10,21-36H2,(H,51,55)(H,52,56)(H,53,61)(H,54,62).
What are the key properties of N-(2-piperidin-1-ylethyl)-9-[2-[4-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide?
N-(2-piperidin-1-ylethyl)-9-[2-[4-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide has a molecular weight of 835.11 g/mol, XLogP of 6.66, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-piperidin-1-ylethyl)-9-[2-[4-[2-[[4-(2-piperidin-1-ylethylcarbamoyl)acridin-9-yl]amino]ethyl]piperazin-1-yl]ethylamino]acridine-4-carboxamide is sourced from PubChem (CID 44577355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).