16-(hydroxymethyl)-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaene-3,16-diol

C24H19N3O3 — CID 90904490

IUPAC16-(hydroxymethyl)-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaene-3,16-diol
SMILESOCC1(O)Cn2c3ccccc3c3c4c[nH]c(O)c4c4c5ccccc5n(c4c32)C1
InChIInChI=1S/C24H19N3O3/c28-12-24(30)10-26-16-7-3-1-5-13(16)18-15-9-25-23(29)20(15)19-14-6-2-4-8-17(14)27(11-24)22(19)21(18)26/h1-9,25,28-30H,10-12H2
InChIKeyDCMMUNBIWCYZQN-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.83
Rot. Bonds1

About 16-(hydroxymethyl)-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaene-3,16-diol

16-(hydroxymethyl)-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaene-3,16-diol (PubChem CID 90904490) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is 16-(hydroxymethyl)-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaene-3,16-diol.

Molecular Properties

Compound Name16-(hydroxymethyl)-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaene-3,16-diol
PubChem CID90904490
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC Name16-(hydroxymethyl)-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaene-3,16-diol
SMILESOCC1(O)Cn2c3ccccc3c3c4c[nH]c(O)c4c4c5ccccc5n(c4c32)C1
InChIInChI=1S/C24H19N3O3/c28-12-24(30)10-26-16-7-3-1-5-13(16)18-15-9-25-23(29)20(15)19-14-6-2-4-8-17(14)27(11-24)22(19)21(18)26/h1-9,25,28-30H,10-12H2
InChIKeyDCMMUNBIWCYZQN-UHFFFAOYSA-N
XLogP3.83
TPSA86.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 16-(hydroxymethyl)-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaene-3,16-diol with MolForge

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Related Compounds

(3,16-dihydroxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaen-16-yl)methyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 91476567
(15R,18S)-3-hydroxy-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-one
CID 91105626
(15S,16S)-16-isocyano-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaene-3,16-diol
CID 91501917
(15S,16S)-3,16-dihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaene-16-carbaldehyde
CID 54148842
methyl (15S,16R)-3,16-dihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaene-16-carboxylate
CID 91586003
methyl 3,16-dihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaene-16-carboxylate
CID 91415026
3-methoxy-2-methyl-4-nitroso-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14(28),15,18,20(27),21,23,25-decaen-16-ol
CID 91096994
1-[(15R)-3,16-dihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1(26),2,5,7(27),8,10,12,20,22,24-decaen-16-yl]hexyl formate
CID 90728619
(16S)-16-hydroxy-16-(hydroxymethyl)-15-methoxy-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1,6,8,10,12,19,21,23,25-nonaen-3-one
CID 143835447
16,17-dihydroxy-16-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione
CID 58993401
(16Z)-16,17-dihydroxy-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,16,20,22,24,26-decaen-3-one
CID 25070297
16,17-dihydroxy-N-(2-methoxyethyl)-3,5-dioxo-4,14,19-triazaheptacyclo[12.11.2.02,6.07,27.08,13.019,26.020,25]heptacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxamide
CID 58993351

Frequently Asked Questions

What is the IUPAC name of 16-(hydroxymethyl)-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaene-3,16-diol?
The IUPAC name of 16-(hydroxymethyl)-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaene-3,16-diol (CID 90904490) is 16-(hydroxymethyl)-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaene-3,16-diol.
What is the SMILES notation for 16-(hydroxymethyl)-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaene-3,16-diol?
The canonical SMILES for 16-(hydroxymethyl)-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaene-3,16-diol is OCC1(O)Cn2c3ccccc3c3c4c[nH]c(O)c4c4c5ccccc5n(c4c32)C1.
What is the InChIKey of 16-(hydroxymethyl)-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaene-3,16-diol?
The InChIKey is DCMMUNBIWCYZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O3/c28-12-24(30)10-26-16-7-3-1-5-13(16)18-15-9-25-23(29)20(15)19-14-6-2-4-8-17(14)27(11-24)22(19)21(18)26/h1-9,25,28-30H,10-12H2.
What are the key properties of 16-(hydroxymethyl)-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaene-3,16-diol?
16-(hydroxymethyl)-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaene-3,16-diol has a molecular weight of 397.43 g/mol, XLogP of 3.83, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(hydroxymethyl)-4,14,18-triazaheptacyclo[12.10.2.02,6.07,26.08,13.018,25.019,24]hexacosa-1(25),2,5,7(26),8,10,12,19,21,23-decaene-3,16-diol is sourced from PubChem (CID 90904490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).