(3S,4S)-4-[(17E)-5,15-dimethyl-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaen-14-yl]piperidin-3-ol

C25H29N7O3 — CID 178184927

IUPAC(3S,4S)-4-[(17E)-5,15-dimethyl-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaen-14-yl]piperidin-3-ol
SMILESCc1c2c(nn1[C@H]1CCNC[C@@H]1O)OCCCOc1c(cnn1C)-c1ccc3n[nH]c(c3c1)/C=C/2
InChIInChI=1S/C25H29N7O3/c1-15-17-5-7-21-18-12-16(4-6-20(18)28-29-21)19-13-27-31(2)25(19)35-11-3-10-34-24(17)30-32(15)22-8-9-26-14-23(22)33/h4-7,12-13,22-23,26,33H,3,8-11,14H2,1-2H3,(H,28,29)/b7-5+/t22-,23-/m0/s1
InChIKeyMZGBPVAINQQEQR-FCKLCRNOSA-N
MW475.55 g/mol
LogP2.70
Rot. Bonds1

About (3S,4S)-4-[(17E)-5,15-dimethyl-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaen-14-yl]piperidin-3-ol

(3S,4S)-4-[(17E)-5,15-dimethyl-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaen-14-yl]piperidin-3-ol (PubChem CID 178184927) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is (3S,4S)-4-[(17E)-5,15-dimethyl-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaen-14-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[(17E)-5,15-dimethyl-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaen-14-yl]piperidin-3-ol
PubChem CID178184927
Molecular FormulaC25H29N7O3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC Name(3S,4S)-4-[(17E)-5,15-dimethyl-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaen-14-yl]piperidin-3-ol
SMILESCc1c2c(nn1[C@H]1CCNC[C@@H]1O)OCCCOc1c(cnn1C)-c1ccc3n[nH]c(c3c1)/C=C/2
InChIInChI=1S/C25H29N7O3/c1-15-17-5-7-21-18-12-16(4-6-20(18)28-29-21)19-13-27-31(2)25(19)35-11-3-10-34-24(17)30-32(15)22-8-9-26-14-23(22)33/h4-7,12-13,22-23,26,33H,3,8-11,14H2,1-2H3,(H,28,29)/b7-5+/t22-,23-/m0/s1
InChIKeyMZGBPVAINQQEQR-FCKLCRNOSA-N
XLogP2.70
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3S,4S)-4-[(17E)-5,15-dimethyl-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaen-14-yl]piperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(17E)-5,15-dimethyl-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaen-14-yl]piperidin-3-ol?
The IUPAC name of (3S,4S)-4-[(17E)-5,15-dimethyl-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaen-14-yl]piperidin-3-ol (CID 178184927) is (3S,4S)-4-[(17E)-5,15-dimethyl-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaen-14-yl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-[(17E)-5,15-dimethyl-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaen-14-yl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-4-[(17E)-5,15-dimethyl-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaen-14-yl]piperidin-3-ol is Cc1c2c(nn1[C@H]1CCNC[C@@H]1O)OCCCOc1c(cnn1C)-c1ccc3n[nH]c(c3c1)/C=C/2.
What is the InChIKey of (3S,4S)-4-[(17E)-5,15-dimethyl-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaen-14-yl]piperidin-3-ol?
The InChIKey is MZGBPVAINQQEQR-FCKLCRNOSA-N. The full InChI is InChI=1S/C25H29N7O3/c1-15-17-5-7-21-18-12-16(4-6-20(18)28-29-21)19-13-27-31(2)25(19)35-11-3-10-34-24(17)30-32(15)22-8-9-26-14-23(22)33/h4-7,12-13,22-23,26,33H,3,8-11,14H2,1-2H3,(H,28,29)/b7-5+/t22-,23-/m0/s1.
What are the key properties of (3S,4S)-4-[(17E)-5,15-dimethyl-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaen-14-yl]piperidin-3-ol?
(3S,4S)-4-[(17E)-5,15-dimethyl-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaen-14-yl]piperidin-3-ol has a molecular weight of 475.55 g/mol, XLogP of 2.70, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(17E)-5,15-dimethyl-7,11-dioxa-4,5,13,14,20,21-hexazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12,15,17,19(26),21,23-nonaen-14-yl]piperidin-3-ol is sourced from PubChem (CID 178184927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).