10-[3-(aminomethyl)benzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride

C35H36ClN3O4 — CID 171713102

IUPAC10-[3-(aminomethyl)benzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride
SMILESCl.NCc1cccc(C(=O)N2CCc3cc4ccc3C2c2cccc(c2)OCCCNC(=O)CCc2ccc(cc2)O4)c1
InChIInChI=1S/C35H35N3O4.ClH/c36-23-25-4-1-6-28(20-25)35(40)38-18-16-26-21-31-13-14-32(26)34(38)27-5-2-7-30(22-27)41-19-3-17-37-33(39)15-10-24-8-11-29(42-31)12-9-24;/h1-2,4-9,11-14,20-22,34H,3,10,15-19,23,36H2,(H,37,39);1H
InChIKeyAVAHZCAXDJISGQ-UHFFFAOYSA-N
MW598.14 g/mol
LogP5.98
Rot. Bonds2

About 10-[3-(aminomethyl)benzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride

10-[3-(aminomethyl)benzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride (PubChem CID 171713102) has the molecular formula C35H36ClN3O4 and a molecular weight of 598.14 g/mol. Its IUPAC name is 10-[3-(aminomethyl)benzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride.

Molecular Properties

Compound Name10-[3-(aminomethyl)benzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride
PubChem CID171713102
Molecular FormulaC35H36ClN3O4
Molecular Weight598.14 g/mol
Exact Mass597.24
IUPAC Name10-[3-(aminomethyl)benzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride
SMILESCl.NCc1cccc(C(=O)N2CCc3cc4ccc3C2c2cccc(c2)OCCCNC(=O)CCc2ccc(cc2)O4)c1
InChIInChI=1S/C35H35N3O4.ClH/c36-23-25-4-1-6-28(20-25)35(40)38-18-16-26-21-31-13-14-32(26)34(38)27-5-2-7-30(22-27)41-19-3-17-37-33(39)15-10-24-8-11-29(42-31)12-9-24;/h1-2,4-9,11-14,20-22,34H,3,10,15-19,23,36H2,(H,37,39);1H
InChIKeyAVAHZCAXDJISGQ-UHFFFAOYSA-N
XLogP5.98
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.14
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 10-[3-(aminomethyl)benzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride with MolForge

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Related Compounds

3-[3-(aminomethyl)benzoyl]-15-hydroxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 131927885
10-[2-(aminomethyl)-1,3-oxazole-4-carbonyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride
CID 171709056
10-[2-(2-aminoethoxy)-5-fluorobenzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride
CID 171713107
3-[3-(2-aminoethoxy)benzoyl]-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one
CID 169419139
3-(pyrimidine-5-carbonyl)-11,22-dioxa-3,14,18-triazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12,14,16(28),23,25-nonaen-17-one
CID 169416311
3-(3-aminopropanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one
CID 169414459
3-[3-(2-aminoethoxy)-4-methoxybenzoyl]-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one
CID 169414060
15-hydroxy-3-[4-(morpholine-4-carbonyl)benzoyl]-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 131945700
3-(6-aminohexanoyl)-13-fluoro-11,23-dioxa-3,19-diazapentacyclo[22.3.1.16,10.112,16.02,7]triaconta-1(28),6,8,10(30),12,14,16(29),24,26-nonaen-18-one
CID 169411167
3-(cyclopropanecarbonyl)-15-hydroxy-11,22-dioxa-3,18-diazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12(28),13,15,23,25-nonaen-17-one
CID 169411728
3-(1-methylpiperidine-4-carbonyl)-11,18-dioxa-3,14-diazatetracyclo[17.3.1.16,10.02,7]tetracosa-1(23),6,8,10(24),19,21-hexaen-13-one
CID 131943642
3-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-11,22-dioxa-3,14,18-triazapentacyclo[21.3.1.16,10.112,16.02,7]nonacosa-1(27),6,8,10(29),12,14,16(28),23,25-nonaen-17-one
CID 169415341

Frequently Asked Questions

What is the IUPAC name of 10-[3-(aminomethyl)benzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride?
The IUPAC name of 10-[3-(aminomethyl)benzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride (CID 171713102) is 10-[3-(aminomethyl)benzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride.
What is the SMILES notation for 10-[3-(aminomethyl)benzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride?
The canonical SMILES for 10-[3-(aminomethyl)benzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride is Cl.NCc1cccc(C(=O)N2CCc3cc4ccc3C2c2cccc(c2)OCCCNC(=O)CCc2ccc(cc2)O4)c1.
What is the InChIKey of 10-[3-(aminomethyl)benzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride?
The InChIKey is AVAHZCAXDJISGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O4.ClH/c36-23-25-4-1-6-28(20-25)35(40)38-18-16-26-21-31-13-14-32(26)34(38)27-5-2-7-30(22-27)41-19-3-17-37-33(39)15-10-24-8-11-29(42-31)12-9-24;/h1-2,4-9,11-14,20-22,34H,3,10,15-19,23,36H2,(H,37,39);1H.
What are the key properties of 10-[3-(aminomethyl)benzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride?
10-[3-(aminomethyl)benzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride has a molecular weight of 598.14 g/mol, XLogP of 5.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(aminomethyl)benzoyl]-2,17-dioxa-10,21-diazapentacyclo[23.2.2.13,7.112,16.06,11]hentriaconta-1(27),3(31),4,6,12(30),13,15,25,28-nonaen-22-one;hydrochloride is sourced from PubChem (CID 171713102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).