(15S)-15-(hydroxymethyl)-5,7,14,17,22,27-hexazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),21,23-nonaen-16-one

C22H24N6O2 — CID 70804602

IUPAC(15S)-15-(hydroxymethyl)-5,7,14,17,22,27-hexazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),21,23-nonaen-16-one
SMILESO=C1NCCCc2cc(ccn2)-c2ccnc(n2)Nc2cccc(c2)CN[C@H]1CO
InChIInChI=1S/C22H24N6O2/c29-14-20-21(30)24-8-2-5-17-12-16(6-9-23-17)19-7-10-25-22(28-19)27-18-4-1-3-15(11-18)13-26-20/h1,3-4,6-7,9-12,20,26,29H,2,5,8,13-14H2,(H,24,30)(H,25,27,28)/t20-/m0/s1
InChIKeyBHYZPWUFDISEPZ-FQEVSTJZSA-N
MW404.47 g/mol
LogP1.80
Rot. Bonds1

About (15S)-15-(hydroxymethyl)-5,7,14,17,22,27-hexazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),21,23-nonaen-16-one

(15S)-15-(hydroxymethyl)-5,7,14,17,22,27-hexazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),21,23-nonaen-16-one (PubChem CID 70804602) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is (15S)-15-(hydroxymethyl)-5,7,14,17,22,27-hexazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),21,23-nonaen-16-one.

Molecular Properties

Compound Name(15S)-15-(hydroxymethyl)-5,7,14,17,22,27-hexazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),21,23-nonaen-16-one
PubChem CID70804602
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name(15S)-15-(hydroxymethyl)-5,7,14,17,22,27-hexazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),21,23-nonaen-16-one
SMILESO=C1NCCCc2cc(ccn2)-c2ccnc(n2)Nc2cccc(c2)CN[C@H]1CO
InChIInChI=1S/C22H24N6O2/c29-14-20-21(30)24-8-2-5-17-12-16(6-9-23-17)19-7-10-25-22(28-19)27-18-4-1-3-15(11-18)13-26-20/h1,3-4,6-7,9-12,20,26,29H,2,5,8,13-14H2,(H,24,30)(H,25,27,28)/t20-/m0/s1
InChIKeyBHYZPWUFDISEPZ-FQEVSTJZSA-N
XLogP1.80
TPSA112.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (15S)-15-(hydroxymethyl)-5,7,14,17,22,27-hexazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),21,23-nonaen-16-one with MolForge

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Related Compounds

5,7,15,19,21,26-hexazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),20,22-nonaen-14-one
CID 10044068
(15S)-15-(hydroxymethyl)-20-methyl-10-(propan-2-ylamino)-5,7,14,17,20,28-hexazatetracyclo[20.2.2.12,6.18,12]octacosa-1(25),2(28),3,5,8,10,12(27),22(26),23-nonaen-16-one
CID 70804640
1,8,10,12,17,22,25,31-octazapentacyclo[23.2.2.13,7.19,13.114,18]dotriaconta-3(32),4,6,9,11,13(31),14(30),15,17-nonaen-23-one
CID 15952538
5,7,15,18,20,25-hexazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(23),2(25),3,5,8,10,12(24),19,21-nonaen-14-one
CID 11725170
3,5,7,15,21,26,31-heptazapentacyclo[23.3.1.12,6.18,12.017,21]hentriaconta-1(29),2(31),3,5,8,10,12(30),25,27-nonaen-16-one
CID 59475700
(15S)-15-benzyl-9-chloro-5,7,14,17,25-pentazatetracyclo[17.3.1.12,6.18,12]pentacosa-1(22),2(25),3,5,8,10,12(24),19(23),20-nonaen-16-one
CID 70804560
(16Z)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaene
CID 140786106
(18S)-24-methyl-5,7,14,20,24,32-hexazapentacyclo[24.2.2.12,6.18,12.014,18]dotriaconta-1(29),2(32),3,5,8,10,12(31),26(30),27-nonaen-19-one
CID 70804620
(16S)-16-methyl-11-morpholin-4-yl-5,7,14,17,26-pentazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(23),2(26),3,5,8(25),9,11,20(24),21-nonaen-15-one
CID 58102629
2,4,11,13,17,25-hexazatetracyclo[17.2.2.13,7.18,12]pentacosa-1(21),3,5,7(25),8(24),9,11,19,22-nonaen-18-one
CID 10043239
(16E)-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),16,20,22-decaen-21-ol
CID 136596237
16-methyl-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one
CID 118427717

Frequently Asked Questions

What is the IUPAC name of (15S)-15-(hydroxymethyl)-5,7,14,17,22,27-hexazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),21,23-nonaen-16-one?
The IUPAC name of (15S)-15-(hydroxymethyl)-5,7,14,17,22,27-hexazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),21,23-nonaen-16-one (CID 70804602) is (15S)-15-(hydroxymethyl)-5,7,14,17,22,27-hexazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),21,23-nonaen-16-one.
What is the SMILES notation for (15S)-15-(hydroxymethyl)-5,7,14,17,22,27-hexazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),21,23-nonaen-16-one?
The canonical SMILES for (15S)-15-(hydroxymethyl)-5,7,14,17,22,27-hexazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),21,23-nonaen-16-one is O=C1NCCCc2cc(ccn2)-c2ccnc(n2)Nc2cccc(c2)CN[C@H]1CO.
What is the InChIKey of (15S)-15-(hydroxymethyl)-5,7,14,17,22,27-hexazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),21,23-nonaen-16-one?
The InChIKey is BHYZPWUFDISEPZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N6O2/c29-14-20-21(30)24-8-2-5-17-12-16(6-9-23-17)19-7-10-25-22(28-19)27-18-4-1-3-15(11-18)13-26-20/h1,3-4,6-7,9-12,20,26,29H,2,5,8,13-14H2,(H,24,30)(H,25,27,28)/t20-/m0/s1.
What are the key properties of (15S)-15-(hydroxymethyl)-5,7,14,17,22,27-hexazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),21,23-nonaen-16-one?
(15S)-15-(hydroxymethyl)-5,7,14,17,22,27-hexazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),21,23-nonaen-16-one has a molecular weight of 404.47 g/mol, XLogP of 1.80, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-15-(hydroxymethyl)-5,7,14,17,22,27-hexazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),21,23-nonaen-16-one is sourced from PubChem (CID 70804602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).